1import numpy as np 2 3# This file contains reference geometries, energies, and gradients 4# for comparing QC program results. It is placed in QCEngine but is also 5# used directly by QCDB and Psi4. New or filled-out systems+modelchems 6# welcome, but it's good to start a discussion on GitHub to check that 7# its downstream roles not impinged. 8 9std_refs = ["rhf", "uhf", "rohf"] 10 11std_molecules = { 12 "hf": """ 13 H 14 F 1 0.917 15 """, 16 # "bh3p": """ 17 # 1 2 18 # B 0.10369114 0.00000000 0.00000000 19 # H -1.13269886 0.00000000 0.00000000 20 # H 3.00000000 0.37149000 0.00000000 21 # H 3.00000000 -0.37149000 0.00000000 22 # """, 23 "bh3p": """ 24 1 2 25 B 0.00000000 0.00000000 0.10369114 26 H 0.00000000 0.00000000 -1.13269886 27 H 0.00000000 -0.37149000 3.00000000 28 H 0.00000000 0.37149000 3.00000000 29 """, 30 "h2o": """ 31 O 32 H 1 R 33 H 1 R 2 A 34 35 R=0.958 36 A=104.5 37 """, 38 "nh2": """ 39 0 2 40 N 41 H 1 R 42 H 1 R 2 A 43 44 R=1.008 45 A=105.0 46 """, 47 "h2o-xyz": """ 48 # R=0.958 A=104.5 49 O 0.000000000000 0.000000000000 -0.124038860300 50 H 0.000000000000 -1.431430901356 0.984293362719 51 H 0.000000000000 1.431430901356 0.984293362719 52 units au 53 """, 54 "nh2-xyz": """ 55 # R=1.008 #A=105.0 56 0 2 57 N 0.000000000000000 0.000000000000000 -0.145912918634892 58 H 0.000000000000000 -1.511214298139000 1.013682596946108 59 H 0.000000000000000 1.511214298139000 1.013682596946108 60 units au 61 """, 62 "hf-xyz": """ 63 H 0. 0. -1.64558411 64 F 0. 0. 0.08729475 65 units bohr 66 """, 67} 68std_molecules["bh3p-xyz"] = std_molecules["bh3p"] 69 70_std_generics = { 71 "hf_cc-pvdz_ae": (19, 19, 5, 5), 72 "hf_cc-pvdz_fc": (19, 19, 5, 5), 73 "bh3p_cc-pvdz_ae": (29, 29, 4, 3), 74 "bh3p_cc-pvdz_fc": (29, 29, 4, 3), 75 "h2o_aug-cc-pvdz_ae": (41, 41, 5, 5), 76 "h2o_aug-cc-pvdz_fc": (41, 41, 5, 5), 77 "nh2_aug-cc-pvdz_ae": (41, 41, 5, 4), 78 "nh2_aug-cc-pvdz_fc": (41, 41, 5, 4), 79 "h2o_cfour-qz2p_ae": (48, 48, 5, 5), 80 "h2o_cfour-qz2p_fc": (48, 48, 5, 5), 81 "nh2_cfour-qz2p_ae": (48, 48, 5, 4), 82 "nh2_cfour-qz2p_fc": (48, 48, 5, 4), 83} 84_std_generics = { 85 k: dict(zip(["N BASIS FUNCTIONS", "N MOLECULAR ORBITALS", "N ALPHA ELECTRONS", "N BETA ELECTRONS"], v)) 86 for k, v in _std_generics.items() 87} 88 89_scf_hf_dz_pk_rhf = -100.01941126902270 90_scf_bh3p_dz_pk_uhf = -25.94513842869638 91_scf_bh3p_dz_pk_rohf = -25.943614318546 92 93_scf_hf_dz_df_rhf = -100.019400605629 94_scf_bh3p_dz_df_uhf = -25.945130559147 95_scf_bh3p_dz_df_rohf = -25.943606522029 96 97_scf_hf_dz_cd_rhf = -100.01939270219628 98_scf_bh3p_dz_cd_uhf = -25.94511891510799 99_scf_bh3p_dz_cd_rohf = -25.943595251664313 100 101 102_scf_h2o_qz2p_pk_rhf = -76.0627484601 103_scf_nh2_qz2p_pk_uhf = -55.5893469688 104_scf_nh2_qz2p_pk_rohf = -55.5847372601 105 106_scf_h2o_qz2p_df_rhf = -76.06274142753659 107_scf_nh2_qz2p_df_uhf = -55.58934323208402 108_scf_nh2_qz2p_df_rohf = -55.58473319013903 109 110_scf_h2o_qz2p_cd_rhf = -76.06277445978574 111_scf_nh2_qz2p_cd_uhf = -55.58934916135869 112_scf_nh2_qz2p_cd_rohf = -55.58473942870229 113 114 115_scf_h2o_adz_pk_rhf = -76.0413815332 116_scf_nh2_adz_pk_uhf = -55.57513805247548 117_scf_nh2_adz_pk_rohf = -55.570724348574 118 119_scf_h2o_adz_df_rhf = -76.04136132628614 120_scf_nh2_adz_df_uhf = -55.57512538464817 121_scf_nh2_adz_df_rohf = -55.57071142443952 122 123_scf_h2o_adz_cd_rhf = -76.04132169763341 124_scf_nh2_adz_cd_uhf = -55.57506886675886 125_scf_nh2_adz_cd_rohf = -55.57065536578708 126 127 128# fmt: off 129_grad_scf_hf_dz_pk_rhf = np.array([0.0, 0.0, -0.019789748774, -0.0, -0.0, 0.019789748774]).reshape((-1, 3)) 130_grad_scf_bh3p_dz_pk_uhf = np.array([ 0.0, 0.0, 0.018283596898, 0.0, 0.0, -0.016914487538, -0.0, 0.004869782481, -0.00068455468, 0.0, -0.004869782481, -0.00068455468,]).reshape((-1, 3)) 131_grad_scf_bh3p_dz_pk_rohf = np.array([ 0.0, 0.0, 0.022062218595, 0.0, 0.0, -0.02050835054, -0.0, 0.004706239974, -0.000776934027, 0.0, -0.004706239974, -0.000776934027,]).reshape((-1, 3)) 132 133_grad_scf_hf_dz_df_rhf = np.array([0.0, -0.0, -0.0197887676, -0.0, 0.0, 0.0197887676]).reshape((-1, 3)) 134_grad_scf_bh3p_dz_df_uhf = np.array([-0.0, 0.0, 0.018279955719, 0.0, 0.0, -0.016906923007, -0.0, 0.004865311963, -0.000686516356, 0.0, -0.004865311963, -0.000686516356,]).reshape((-1, 3)) 135_grad_scf_bh3p_dz_df_rohf = np.array([-0.0, 0.0, 0.022058469913, 0.0, 0.0, -0.020500364247, -0.0, 0.004701465609, -0.000779052833, 0.0, -0.004701465609, -0.000779052833,]).reshape((-1, 3)) 136 137_grad_scf_hf_dz_cd_rhf = np.array([0.0, 0.0, -0.019796742926, 0.0, 0.0, 0.019796742926]).reshape((-1, 3)) 138_grad_scf_bh3p_dz_cd_uhf = np.array([ 0.0, 0.0, 0.018280917408, 0.0, 0.0, -0.016907239597, 0.0, 0.004874331571, -0.000686838905, 0.0, -0.004874331571, -0.000686838905,]).reshape((-1, 3)) 139_grad_scf_bh3p_dz_cd_rohf = np.array([ 0.0, 0.0, 0.022058379283, 0.0, 0.0, -0.020499895346, 0.0, 0.004710759277, -0.000779241969, 0.0, -0.004710759277, -0.000779241969,]).reshape((-1, 3)) 140 141 142_grad_scf_h2o_qz2p_pk_rhf = np.array([-0.0, 0.0, -0.026426043127, 0.0, -0.013943334328, 0.013213021564, -0.0, 0.013943334328, 0.013213021564]).reshape((-1, 3)) 143_grad_scf_nh2_qz2p_pk_uhf = np.array([0.0, 0.0, 0.001550839727, -0.0, 0.000092404341, -0.000775419863, 0.0, -0.000092404341, -0.000775419863]).reshape((-1, 3)) 144_grad_scf_nh2_qz2p_pk_rohf = np.array([-0.0, 0.0, 0.000683766715, 0.0, -0.000526016129, -0.000341883358, -0.0, 0.000526016129, -0.000341883358]).reshape((-1, 3)) 145 146_grad_scf_h2o_qz2p_df_rhf = np.array([0.0, 0.0, -0.026454963718, 0.0, -0.013950706431, 0.013227481859, -0.0, 0.013950706431, 0.013227481859]).reshape((-1, 3)) 147_grad_scf_nh2_qz2p_df_uhf = np.array([-0.0, 0.0, 0.001532526876, -0.0, 0.000082065307, -0.000766263438, 0.0, -0.000082065307, -0.000766263438]).reshape((-1, 3)) 148_grad_scf_nh2_qz2p_df_rohf = np.array([0.0, 0.0, 0.000665139571, 0.0, -0.000536617267, -0.000332569786, -0.0, 0.000536617267, -0.000332569786]).reshape((-1, 3)) 149 150_grad_scf_h2o_qz2p_cd_rhf = np.array([0.0, 0.0, -0.026440883169, 0.0, -0.013949099753, 0.013220441584, 0.0, 0.013949099753, 0.013220441584]).reshape((-1, 3)) 151_grad_scf_nh2_qz2p_cd_uhf = np.array([0.0, 0.0, 0.001549105775, 0.0, 0.000091952809, -0.000774552887, 0.0, -0.000091952809, -0.000774552887]).reshape((-1, 3)) 152_grad_scf_nh2_qz2p_cd_rohf = np.array([0.0, 0.0, 0.000681888827, 0.0, -0.000526508263, -0.000340944414, 0.0, 0.000526508263, -0.000340944414]).reshape((-1, 3)) 153 154 155_grad_scf_h2o_adz_pk_rhf = np.array([-0.0, 0.0, -0.021391822417, 0.0, -0.011259127342, 0.010695911208, -0.0, 0.011259127342, 0.010695911208]).reshape((-1, 3)) 156_grad_scf_nh2_adz_pk_uhf = np.array([-0.0, 0.0, 0.008498123792, -0.0, 0.004518040488, -0.004249061896, 0.0, -0.004518040488, -0.004249061896]).reshape((-1, 3)) 157_grad_scf_nh2_adz_pk_rohf = np.array([-0.0, 0.0, 0.007678819724, -0.0, 0.003856927713, -0.003839409862, 0.0, -0.003856927713, -0.003839409862]).reshape((-1, 3)) 158 159_grad_scf_h2o_adz_df_rhf = np.array([0.0, 0.0, -0.021402714298, 0.0, -0.011255158091, 0.010701357149, -0.0, 0.011255158091, 0.010701357149]).reshape((-1, 3)) 160_grad_scf_nh2_adz_df_uhf = np.array([0.0, 0.0, 0.00848503512, -0.0, 0.004519001873, -0.00424251756, 0.0, -0.004519001873, -0.00424251756]).reshape((-1, 3)) 161_grad_scf_nh2_adz_df_rohf = np.array([0.0, 0.0, 0.007664957774, -0.0, 0.003857593701, -0.003832478887, 0.0, -0.003857593701, -0.003832478887]).reshape((-1, 3)) 162 163_grad_scf_h2o_adz_cd_rhf = np.array([0.0, 0.0, -0.021374103228, 0.0, -0.011265854947, 0.010687051614, 0.0, 0.011265854947, 0.010687051614]).reshape((-1, 3)) 164_grad_scf_nh2_adz_cd_uhf = np.array([0.0, 0.0, 0.00848026807, 0.0, 0.004537635752, -0.004240134035, 0.0, -0.004537635752, -0.004240134035]).reshape((-1, 3)) 165_grad_scf_nh2_adz_cd_rohf = np.array([0.0, 0.0, 0.007661397585, 0.0, 0.003876803846, -0.003830698792, 0.0, -0.003876803846, -0.003830698792]).reshape((-1, 3)) 166# fmt: on 167 168 169# fmt: off 170_hess_scf_hf_dz_pk_rhf = np.array([ 171 0.011420157, 0., 0., -0.011420157, 0., 0., 172 0., 0.011420157, 0., 0., -0.011420157, 0., 173 0., 0., 0.6371334086, 0., 0., -0.6371334086, 174 -0.011420157, 0., 0., 0.011420157, 0., 0., 175 0., -0.011420157, 0., 0., 0.011420157, 0., 176 0., 0., -0.6371334086, 0., 0., 0.6371334086]).reshape((6, 6)) 177_hess_scf_bh3p_dz_pk_uhf = np.array([ 178 0.0051661616, 0., 0., -0.0059617366, 0., 0., 0.0003977875, 0., 0., 0.0003977875, 0., 0., 179 0., 0.005028448, 0., 0., -0.0057802433, 0., 0., 0.0003758976, 0.0004726863, 0., 0.0003758976, -0.0004726863, 180 0., 0., 0.2162990046, 0., 0., -0.2130428571, 0., 0.0001869025, -0.0016280737, 0., -0.0001869025, -0.0016280737, 181 -0.0059617366, 0., 0., 0.0063439881, 0., 0., -0.0001911257, 0., 0., -0.0001911257, 0., 0., 182 0., -0.0057802433, 0., 0., 0.0062399336, 0., 0., -0.0002298451, 0.0001287182, 0., -0.0002298451, -0.0001287182, 183 0., 0., -0.2130428571, 0., 0., 0.213169144, 0., 0.000042202, -0.0000631434, 0., -0.000042202, -0.0000631434, 184 0.0003977875, 0., 0., -0.0001911257, 0., 0., -0.0035717661, 0., 0., 0.0033651042, 0., 0., 185 0., 0.0003758976, 0.0001869025, 0., -0.0002298451, 0.000042202, 0., 0.4101678639, -0.0004152545, 0., -0.4103139164, 0.00018615, 186 0., 0.0004726863, -0.0016280737, 0., 0.0001287182, -0.0000631434, 0., -0.0004152545, -0.0000642125, 0., -0.00018615, 0.0017554296, 187 0.0003977875, 0., 0., -0.0001911257, 0., 0., 0.0033651042, 0., 0., -0.0035717661, 0., 0., 188 0., 0.0003758976, -0.0001869025, 0., -0.0002298451, -0.000042202, 0., -0.4103139164, -0.00018615, 0., 0.4101678639, 0.0004152545, 189 0., -0.0004726863, -0.0016280737, 0., -0.0001287182, -0.0000631434, 0., 0.00018615, 0.0017554296, 0., 0.0004152545, -0.0000642125]).reshape((12, 12)) 190_hess_scf_bh3p_dz_pk_rohf = np.array([ 191 0.0065592076, 0., 0., -0.0074218605, 0., 0., 0.0004313264, 0., 0., 0.0004313264, 0., 0., 192 0., 0.006418851, 0., 0., -0.0072356386, 0., 0., 0.0004083938, 0.0004886847, 0., 0.0004083938, -0.0004886847, 193 0., 0., 0.2263725717, 0., 0., -0.2227777355, 0., -0.0000454089, -0.0017974181, 0., 0.0000454089, -0.0017974181, 194 -0.0074218605, 0., 0., 0.0078274642, 0., 0., -0.0002028018, 0., 0., -0.0002028018, 0., 0., 195 0., -0.0072356386, 0., 0., 0.007720208, 0., 0., -0.0002422847, 0.0001293422, 0., -0.0002422847, -0.0001293422, 196 0., 0., -0.2227777355, 0., 0., 0.2229077847, 0., -0.0000149119, -0.0000650246, 0., 0.0000149119, -0.0000650246, 197 0.0004313264, 0., 0., -0.0002028018, 0., 0., -0.003466217, 0., 0., 0.0032376924, 0., 0., 198 0., 0.0004083938, -0.0000454089, 0., -0.0002422847, -0.0000149119, 0., 0.4104056572, -0.0002788531, 0., -0.4105717664, 0.0003391738, 199 0., 0.0004886847, -0.0017974181, 0., 0.0001293422, -0.0000650246, 0., -0.0002788531, 0.0002037173, 0., -0.0003391738, 0.0016587254, 200 0.0004313264, 0., 0., -0.0002028018, 0., 0., 0.0032376924, 0., 0., -0.003466217, 0., 0., 201 0., 0.0004083938, 0.0000454089, 0., -0.0002422847, 0.0000149119, 0., -0.4105717664, -0.0003391738, 0., 0.4104056572, 0.0002788531, 202 0., -0.0004886847, -0.0017974181, 0., -0.0001293422, -0.0000650246, 0., 0.0003391738, 0.0016587254, 0., 0.0002788531, 0.0002037173]).reshape((12, 12)) 203 204_hess_scf_hf_dz_df_rhf = np.zeros(36).reshape((6, 6)) 205_hess_scf_bh3p_dz_df_uhf = np.zeros(144).reshape((12, 12)) 206_hess_scf_bh3p_dz_df_rohf = np.zeros(144).reshape((12, 12)) 207 208_hess_scf_hf_dz_cd_rhf = np.zeros(36).reshape((6, 6)) 209_hess_scf_bh3p_dz_cd_uhf = np.zeros(144).reshape((12, 12)) 210_hess_scf_bh3p_dz_cd_rohf = np.zeros(144).reshape((12, 12)) 211 212 213_hess_scf_h2o_qz2p_pk_rhf = np.array([ 214 0.0238430708, 0., 0., -0.0119215354, 0., 0., -0.0119215354, 0., 0., 215 0., 0.7093110919, 0., 0., -0.3546555459, 0.2653730246, 0., -0.3546555459, -0.2653730246, 216 0., 0., 0.4985784094, 0., 0.2027912096, -0.2492892047, 0., -0.2027912096, -0.2492892047, 217 -0.0119215354, 0., 0., 0.0108311859, 0., 0., 0.0010903495, 0., 0., 218 0., -0.3546555459, 0.2027912096, 0., 0.3886078743, -0.2340821171, 0., -0.0339523283, 0.0312909075, 219 0., 0.2653730246, -0.2492892047, 0., -0.2340821171, 0.2322518953, 0., -0.0312909075, 0.0170373094, 220 -0.0119215354, 0., 0., 0.0010903495, 0., 0., 0.0108311859, 0., 0., 221 0., -0.3546555459, -0.2027912096, 0., -0.0339523283, -0.0312909075, 0., 0.3886078743, 0.2340821171, 222 0., -0.2653730246, -0.2492892047, 0., 0.0312909075, 0.0170373094, 0., 0.2340821171, 0.2322518953]).reshape((9, 9)) 223_hess_scf_nh2_qz2p_pk_uhf=np.array([ 224 -0.0013373967, 0., 0., 0.0006686983, 0., 0., 0.0006686983, 0., 0., 225 0., 0.6034171677, 0., 0., -0.3017085838, 0.2320222491, 0., -0.3017085838, -0.2320222491, 226 0., 0., 0.4139303729, 0., 0.1753720372, -0.2069651864, 0., -0.1753720372, -0.2069651864, 227 0.0006686983, 0., 0., -0.000364922, 0., 0., -0.0003037763, 0., 0., 228 0., -0.3017085838, 0.1753720372, 0., 0.3327449782, -0.2036971432, 0., -0.0310363944, 0.0283251059, 229 0., 0.2320222491, -0.2069651864, 0., -0.2036971432, 0.1924704871, 0., -0.0283251059, 0.0144946993, 230 0.0006686983, 0., 0., -0.0003037763, 0., 0., -0.000364922, 0., 0., 231 0., -0.3017085838, -0.1753720372, 0., -0.0310363944, -0.0283251059, 0., 0.3327449782, 0.2036971432, 232 0., -0.2320222491, -0.2069651864, 0., 0.0283251059, 0.0144946993, 0., 0.2036971432, 0.1924704871]).reshape((9, 9)) 233_hess_scf_nh2_qz2p_pk_rohf=np.array([ 234 -0.0005896607, 0., 0., 0.0002948303, 0., 0., 0.0002948303, 0., 0., 235 0., 0.6051456253, 0., 0., -0.3025728127, 0.2323985163, 0., -0.3025728127, -0.2323985163, 236 0., 0., 0.4152409466, 0., 0.1756925779, -0.2076204733, 0., -0.1756925779, -0.2076204733, 237 0.0002948303, 0., 0., 0.0000266223, 0., 0., -0.0003214527, 0., 0., 238 0., -0.3025728127, 0.1756925779, 0., 0.3336853184, -0.2040455471, 0., -0.0311125058, 0.0283529691, 239 0., 0.2323985163, -0.2076204733, 0., -0.2040455471, 0.1931471008, 0., -0.0283529691, 0.0144733724, 240 0.0002948303, 0., 0., -0.0003214527, 0., 0., 0.0000266223, 0., 0., 241 0., -0.3025728127, -0.1756925779, 0., -0.0311125058, -0.0283529691, 0., 0.3336853184, 0.2040455471, 242 0., -0.2323985163, -0.2076204733, 0., 0.0283529691, 0.0144733724, 0., 0.2040455471, 0.1931471008]).reshape((9, 9)) 243 244_hess_scf_h2o_qz2p_df_rhf = np.zeros(81).reshape((9, 9)) 245_hess_scf_nh2_qz2p_df_uhf = np.zeros(81).reshape((9, 9)) 246_hess_scf_nh2_qz2p_df_rohf = np.zeros(81).reshape((9, 9)) 247 248_hess_scf_h2o_qz2p_cd_rhf = np.zeros(81).reshape((9, 9)) 249_hess_scf_nh2_qz2p_cd_uhf = np.zeros(81).reshape((9, 9)) 250_hess_scf_nh2_qz2p_cd_rohf = np.zeros(81).reshape((9, 9)) 251 252 253_hess_scf_h2o_adz_pk_rhf = np.array([ 254 0.0193009116, 0., 0., -0.0096504557, 0., 0., -0.0096504557, 0., 0., 255 0., 0.7259570062, 0., 0., -0.362978503, 0.2735758043, 0., -0.362978503, -0.2735758043, 256 0., 0., 0.507233142, 0., 0.2101340878, -0.253616571, 0., -0.2101340878, -0.253616571, 257 -0.0096504557, 0., 0., 0.0087580503, 0., 0., 0.0008924054, 0., 0., 258 0., -0.362978503, 0.2101340878, 0., 0.3955011984, -0.2418549461, 0., -0.0325226952, 0.0317208583, 259 0., 0.2735758043, -0.253616571, 0., -0.2418549461, 0.236653618, 0., -0.0317208583, 0.016962953, 260 -0.0096504557, 0., 0., 0.0008924054, 0., 0., 0.0087580503, 0., 0., 261 0., -0.362978503, -0.2101340878, 0., -0.0325226952, -0.0317208583, 0., 0.3955011984, 0.2418549461, 262 0., -0.2735758043, -0.253616571, 0., 0.0317208583, 0.016962953, 0., 0.2418549461, 0.236653618 ]).reshape((9, 9)) 263_hess_scf_nh2_adz_pk_uhf = np.array([ 264 -0.0073285241, 0., 0., 0.0036642621, 0., 0., 0.0036642621, 0., 0., 265 0., 0.6248676289, 0., 0., -0.3124338145, 0.2425505849, 0., -0.3124338145, -0.2425505849, 266 0., 0., 0.4213971779, 0., 0.185122888, -0.210698589, 0., -0.185122888, -0.210698589, 267 0.0036642621, 0., 0., -0.0033269688, 0., 0., -0.0003372933, 0., 0., 268 0., -0.3124338145, 0.185122888, 0., 0.3427670403, -0.2138367365, 0., -0.0303332259, 0.0287138485, 269 0., 0.2425505849, -0.210698589, 0., -0.2138367365, 0.1969122616, 0., -0.0287138485, 0.0137863273, 270 0.0036642621, 0., 0., -0.0003372933, 0., 0., -0.0033269688, 0., 0., 271 0., -0.3124338145, -0.185122888, 0., -0.0303332259, -0.0287138485, 0., 0.3427670403, 0.2138367365, 272 0., -0.2425505849, -0.210698589, 0., 0.0287138485, 0.0137863273, 0., 0.2138367365, 0.1969122616]).reshape((9, 9)) 273_hess_scf_nh2_adz_pk_rohf = np.array([ 274 -0.006621982, 0., 0., 0.003310991, 0., 0., 0.003310991, 0., 0., 275 0., 0.6266642672, 0., 0., -0.3133321336, 0.2429688151, 0., -0.3133321336, -0.2429688151, 276 0., 0., 0.4229135704, 0., 0.1853731231, -0.2114567853, 0., -0.1853731231, -0.2114567853, 277 0.003310991, 0., 0., -0.0029315977, 0., 0., -0.0003793933, 0., 0., 278 0., -0.3133321336, 0.1853731231, 0., 0.3437839161, -0.2141709691, 0., -0.0304517825, 0.028797846, 279 0., 0.2429688151, -0.2114567853, 0., -0.2141709691, 0.1976705549, 0., -0.028797846, 0.0137862303, 280 0.003310991, 0., 0., -0.0003793933, 0., 0., -0.0029315977, 0., 0., 281 0., -0.3133321336, -0.1853731231, 0., -0.0304517825, -0.028797846, 0., 0.3437839161, 0.2141709691, 282 0., -0.2429688151, -0.2114567853, 0., 0.028797846, 0.0137862303, 0., 0.2141709691, 0.1976705549]).reshape((9, 9)) 283 284_hess_scf_h2o_adz_df_rhf = np.zeros(81).reshape((9, 9)) 285_hess_scf_nh2_adz_df_uhf = np.zeros(81).reshape((9, 9)) 286_hess_scf_nh2_adz_df_rohf = np.zeros(81).reshape((9, 9)) 287 288_hess_scf_h2o_adz_cd_rhf = np.zeros(81).reshape((9, 9)) 289_hess_scf_nh2_adz_cd_uhf = np.zeros(81).reshape((9, 9)) 290_hess_scf_nh2_adz_cd_rohf = np.zeros(81).reshape((9, 9)) 291# fmt: on 292 293 294_std_suite = [ 295 # <<< CONV-AE-CONV >>> 296 { 297 "meta": { 298 "system": "hf", 299 "basis": "cc-pvdz", 300 "scf_type": "pk", 301 "reference": "rhf", 302 "fcae": "ae", 303 "corl_type": "conv", 304 }, 305 "data": { 306 "HF TOTAL ENERGY": _scf_hf_dz_pk_rhf, 307 "HF TOTAL GRADIENT": _grad_scf_hf_dz_pk_rhf, 308 "HF TOTAL HESSIAN": _hess_scf_hf_dz_pk_rhf, 309 "MP2 CORRELATION ENERGY": -0.203781911950, 310 "MP2 SINGLES ENERGY": 0.0, 311 "MP2 SAME-SPIN CORRELATION ENERGY": -0.05427697023782003, 312 "MP2 TOTAL GRADIENT": np.array( 313 [ # fnocc findif-5 ae pk+conv 314 0.0000000000, 315 0.0000000000, 316 0.0028193375, 317 0.0000000000, 318 0.0000000000, 319 -0.0028193375, 320 ] 321 ).reshape((-1, 3)), 322 "MP2 TOTAL HESSIAN": np.array( # cfour 323 [ 324 [-0.00162697, 0.0, 0.0, 0.00162697, 0.0, 0.0], 325 [0.0, -0.00162697, 0.0, 0.0, 0.00162697, 0.0], 326 [0.0, 0.0, 0.64124876, 0.0, 0.0, -0.64124876], 327 [0.00162697, 0.0, 0.0, -0.00162697, 0.0, 0.0], 328 [0.0, 0.00162697, 0.0, 0.0, -0.00162697, 0.0], 329 [0.0, 0.0, -0.64124876, 0.0, 0.0, 0.64124876], 330 ] 331 ), 332 "MP3 CORRELATION ENERGY": -0.20647996, # fnocc 333 "MP3 SINGLES ENERGY": 0.0, 334 "MP3 SAME-SPIN CORRELATION ENERGY": -0.04989037, # fnocc 335 "MP3 TOTAL GRADIENT": np.array([0.0, 0.0, -0.000917944631, 0.0, 0.0, 0.000917944631]).reshape((-1, 3)), 336 "MP4(SDQ) CORRELATION ENERGY": -0.20864512, # vcc 337 "MP4(T) CORRECTION ENERGY": -0.002048407683, # vcc 338 "CISD CORRELATION ENERGY": -0.20226573645347, # vcc 339 "QCISD CORRELATION ENERGY": -0.20892771089382, # vcc 340 "QCISD(T) CORRECTION ENERGY": -0.00182210, # vcc 341 "FCI CORRELATION ENERGY": -0.21117389325, # detci 342 "LCCD CORRELATION ENERGY": -0.2099060277, # p4n 343 "LCCD SINGLES ENERGY": 0.0, 344 "LCCD SAME-SPIN CORRELATION ENERGY": -0.048339903547, # fnocc 345 "LCCD TOTAL GRADIENT": np.array([0.0, -0.0, 0.002203664242, -0.0, 0.0, -0.002203664242]).reshape((-1, 3)), 346 "LCCSD CORRELATION ENERGY": -0.2107436391, # p4n 347 "LCCSD SINGLES ENERGY": 0.0, 348 "LCCSD SAME-SPIN CORRELATION ENERGY": -0.048460183760, # fnocc 349 "CCD CORRELATION ENERGY": -0.20815176752849, # vcc 350 "CCD SINGLES ENERGY": 0.0, 351 "CCD SAME-SPIN CORRELATION ENERGY": -0.04851867, # vcc 352 "CCD TOTAL GRADIENT": np.array([[0.0, 0.0, 0.0008368526], [0.0, 0.0, -0.0008368526]]), # vcc 353 "CCD TOTAL HESSIAN": np.array( # vcc 354 [ 355 [-4.82892500e-04, 0.00000000e00, 0.00000000e00, 4.82892500e-04, 0.00000000e00, 0.00000000e00], 356 [0.00000000e00, -4.82892500e-04, 0.00000000e00, 0.00000000e00, 4.82892500e-04, 0.00000000e00], 357 [0.00000000e00, 0.00000000e00, 6.40299636e-01, 0.00000000e00, 0.00000000e00, -6.40299636e-01], 358 [4.82892500e-04, 0.00000000e00, 0.00000000e00, -4.82892500e-04, 0.00000000e00, 0.00000000e00], 359 [0.00000000e00, 4.82892500e-04, 0.00000000e00, 0.00000000e00, -4.82892500e-04, 0.00000000e00], 360 [0.00000000e00, 0.00000000e00, -6.40299636e-01, 0.00000000e00, 0.00000000e00, 6.40299636e-01], 361 ] 362 ), 363 "CCSD CORRELATION ENERGY": -0.208743643, 364 "CCSD SINGLES ENERGY": 0.0, 365 "CCSD SAME-SPIN CORRELATION ENERGY": -0.04857419039, 366 "CCSD TOTAL GRADIENT": np.array( 367 [ 368 0.0, 369 0.0, 370 0.001989217717, 371 0.0, 372 0.0, 373 -0.001989217717, 374 ] 375 ).reshape((-1, 3)), 376 "CCSD TOTAL HESSIAN": np.array( # vcc 377 [ 378 [-0.00114793, 0.0, 0.0, 0.00114793, 0.0, 0.0], 379 [0.0, -0.00114793, 0.0, 0.0, 0.00114793, 0.0], 380 [0.0, 0.0, 0.6378403, 0.0, 0.0, -0.6378403], 381 [0.00114793, 0.0, 0.0, -0.00114793, 0.0, 0.0], 382 [0.0, 0.00114793, 0.0, 0.0, -0.00114793, 0.0], 383 [0.0, 0.0, -0.6378403, 0.0, 0.0, 0.6378403], 384 ] 385 ), 386 "T(CCSD) CORRECTION ENERGY": -0.002058455537, # vcc 387 "(T) CORRECTION ENERGY": -0.0019363896542312043, 388 "CCSD(T) TOTAL GRADIENT": np.array([[0.0, 0.0, 0.00308437284379], [0.0, 0.0, -0.00308437284379]]), # ncc fd 389 "CCSD(T) TOTAL HESSIAN": np.array( # ncc fd 390 [ 391 [-0.00177990234, 0.0, 0.0, 0.00177990234, 0.0, 0.0], 392 [0.0, -0.00177990234, 0.0, 0.0, 0.00177990234, 0.0], 393 [0.0, 0.0, 0.636483940298, 0.0, 0.0, -0.636483940298], 394 [0.00177990234, 0.0, 0.0, -0.00177990234, 0.0, 0.0], 395 [0.0, 0.00177990234, 0.0, 0.0, -0.00177990234, 0.0], 396 [0.0, 0.0, -0.636483940298, 0.0, 0.0, 0.636483940298], 397 ] 398 ), 399 "A-(T) CORRECTION ENERGY": -0.001961066509136, # ncc 400 "A-CCSD(T) TOTAL GRADIENT": np.array( # ncc 401 [ 402 [0.000000000000000, 0.000000000000000, 0.003071874425935], 403 [0.000000000000000, 0.000000000000000, -0.003071874425935], 404 ] 405 ), 406 "CCSDT-1A CORRELATION ENERGY": -0.210768179766, # ecc 407 "CCSDT-1A TOTAL GRADIENT": np.array( # ecc by psi fd STAR 408 [[0.0, 0.0, 0.00316187041423], [0.0, 0.0, -0.00316187041423]] 409 ), 410 "CCSDT-1A TOTAL HESSIAN": np.array( # mrcc 411 [ 412 [-0.001824798014, 0.0, 0.0, 0.001824798014, 0.0, 0.0], 413 [0.0, -0.001824795113, 0.0, 0.0, 0.001824795113, 0.0], 414 [0.0, 0.0, 0.63641316654, 0.0, 0.0, -0.63641316654], 415 [0.001824798014, 0.0, 0.0, -0.001824798014, 0.0, 0.0], 416 [0.0, 0.001824795113, 0.0, 0.0, -0.001824795113, 0.0], 417 [0.0, 0.0, -0.63641316654, 0.0, 0.0, 0.63641316654], 418 ] 419 ), 420 "CCSDT-1B CORRELATION ENERGY": -0.210771725787, # ecc 421 "CCSDT-1B TOTAL GRADIENT": np.array( # ecc by psi fd STAR 422 [[0.0, 0.0, 0.00316311457309], [0.0, 0.0, -0.00316311457309]] 423 ), 424 "CCSDT-1B TOTAL HESSIAN": np.array( # mrcc 425 [ 426 [-0.001825508871, 0.000000011606, 0.000000016683, 0.001825508871, -0.000000011606, -0.000000016683], 427 [0.000000011606, -0.001825503068, 0.000000007254, -0.000000011606, 0.001825503068, -0.000000007254], 428 [0.000000016683, 0.000000007254, 0.636412451331, -0.000000016683, -0.000000007254, -0.636412451331], 429 [0.001825508871, -0.000000011606, -0.000000016683, -0.001825508871, 0.000000011606, 0.000000016683], 430 [-0.000000011606, 0.001825503068, -0.000000007254, 0.000000011606, -0.001825503068, 0.000000007254], 431 [-0.000000016683, -0.000000007254, -0.636412451331, 0.000000016683, 0.000000007254, 0.636412451331], 432 ] 433 ), 434 "CCSDT-2 CORRELATION ENERGY": -0.210638072036, # ecc 435 "CCSDT-2 TOTAL GRADIENT": np.array( # ecc by psi fd STAR 436 [[-0.0, 0.0, 0.00310773649518], [0.0, 0.0, -0.00310773649518]] 437 ), 438 "CCSDT-2 TOTAL HESSIAN": np.array( # ecc by psi fd 439 [ 440 [-0.001793373798, -0.000000001451, -0.000000029015, 0.001793373798, 0.000000001451, 0.000000029015], 441 [-0.000000001451, -0.001793373798, -0.000000029015, 0.000000001451, 0.001793373798, 0.000000029015], 442 [-0.000000029015, -0.000000029015, 0.636438446923, 0.000000029015, 0.000000029015, -0.636438446923], 443 [0.001793373798, 0.000000001451, 0.000000029015, -0.001793373798, -0.000000001451, -0.000000029015], 444 [0.000000001451, 0.001793373798, 0.000000029015, -0.000000001451, -0.001793373798, -0.000000029015], 445 [0.000000029015, 0.000000029015, -0.636438446923, -0.000000029015, -0.000000029015, 0.636438446923], 446 ] 447 ), 448 "CCSDT-3 CORRELATION ENERGY": -0.21063680423440, # vcc 449 "CCSDT-3 TOTAL GRADIENT": np.array( # ecc by psi fd STAR 450 [[0.0, 0.0, 0.00310517589721], [0.0, 0.0, -0.00310517589721]] 451 ), 452 "CCSDT-3 TOTAL HESSIAN": np.array( # ecc 453 [ 454 [-0.00179205, 0.0, 0.0, 0.00179205, 0.0, 0.0], 455 [0.0, -0.00179205, 0.0, 0.0, 0.00179205, 0.0], 456 [0.0, 0.0, 0.63647126, 0.0, 0.0, -0.63647126], 457 [0.00179205, 0.0, 0.0, -0.00179205, 0.0, 0.0], 458 [0.0, 0.00179205, 0.0, 0.0, -0.00179205, 0.0], 459 [0.0, 0.0, -0.63647126, 0.0, 0.0, 0.63647126], 460 ] 461 ), 462 "CCSDT CORRELATION ENERGY": -0.210768503167476, # ncc 463 "CCSDT TOTAL GRADIENT": np.array( 464 [ 465 0.000000000000000, 466 0.000000000000000, 467 0.003174888578646, 468 0.000000000000000, 469 0.000000000000000, 470 -0.003174888578646, 471 ] 472 ).reshape((-1, 3)), 473 "CCSDT TOTAL HESSIAN": np.array( # ecc 474 [ 475 [-0.00183215, 0.0, 0.0, 0.00183215, 0.0, 0.0], 476 [0.0, -0.00183215, 0.0, 0.0, 0.00183215, 0.0], 477 [0.0, 0.0, 0.63633545, 0.0, 0.0, -0.63633545], 478 [0.00183215, 0.0, 0.0, -0.00183215, 0.0, 0.0], 479 [0.0, 0.00183215, 0.0, 0.0, -0.00183215, 0.0], 480 [0.0, 0.0, -0.63633545, 0.0, 0.0, 0.63633545], 481 ] 482 ), 483 "[Q] CORRECTION ENERGY": -0.000380822242155, # ncc 484 "(Q) CORRECTION ENERGY": -0.000414550980182, # ncc 485 "CCSDT(Q) TOTAL GRADIENT": np.array( 486 [ # ncc 487 0.000000000000000, 488 0.000000000000000, 489 0.003539304813171, 490 0.000000000000000, 491 0.000000000000000, 492 -0.00353930481317, 493 ] 494 ).reshape((-1, 3)), 495 "CCSDTQ CORRELATION ENERGY": -0.211162705496338, # ncc 496 "CCSDTQ TOTAL GRADIENT": np.array( 497 [ 498 0.000000000000000, 499 0.000000000000000, 500 0.003507320893113, 501 0.000000000000000, 502 0.000000000000000, 503 -0.003507320893113, 504 ] 505 ).reshape((-1, 3)), 506 "OLCCD REFERENCE CORRECTION ENERGY": 0.0005522939, # p4n 507 "OLCCD CORRELATION ENERGY": -0.2104417743, # p4n 508 "OLCCD SAME-SPIN CORRELATION ENERGY": -0.0484443079, # occ 509 "PBE TOTAL ENERGY": -100.33517315116806, # psi 99,590 510 "PBE TOTAL GRADIENT": np.array([[0.0, 0.0, 0.020107103338], [0.0, 0.0, -0.020107128125]]), # psi 99,590 511 "B3LYP TOTAL ENERGY": -100.43544624005466, # psi 99,590 512 "B3LYP TOTAL GRADIENT": np.array( # psi 99,590 513 [[-2.37578116e-16, -5.15211396e-17, 1.13731953e-02], [-5.23661679e-14, 5.41065792e-15, -1.13730866e-02]] 514 ), 515 "B3LYP5 TOTAL ENERGY": -100.39768534808519, # psi 99,590 516 "B3LYP5 TOTAL GRADIENT": np.array( # psi 99,590 517 [[-6.94208991e-16, 1.87550833e-16, 1.16101107e-02], [3.49213371e-14, 3.53945060e-15, -1.16100020e-02]] 518 ), 519 # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), 520 # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), 521 }, 522 }, 523 { 524 "meta": { 525 "system": "h2o", 526 "basis": "aug-cc-pvdz", 527 "scf_type": "pk", 528 "reference": "rhf", 529 "fcae": "ae", 530 "corl_type": "conv", 531 }, 532 "data": { 533 "HF TOTAL ENERGY": _scf_h2o_adz_pk_rhf, 534 "HF TOTAL GRADIENT": _grad_scf_h2o_adz_pk_rhf, 535 "HF TOTAL HESSIAN": _hess_scf_h2o_adz_pk_rhf, 536 "MP2 CORRELATION ENERGY": -0.2218977246, 537 "MP2 SINGLES ENERGY": 0.0, 538 "MP2 SAME-SPIN CORRELATION ENERGY": -0.05669988343022163, 539 "MP2 TOTAL GRADIENT": np.array( 540 [ 541 0.0, 542 0.0, 543 0.009624481085, 544 0.0, 545 0.005505796371, 546 -0.004812240542, 547 0.0, 548 -0.005505796371, 549 -0.004812240542, 550 ] 551 ).reshape((-1, 3)), 552 "MP2 TOTAL HESSIAN": np.array( # cfour 553 [ 554 [ 555 -8.68375090e-03, 556 0.00000000e00, 557 0.00000000e00, 558 4.34187540e-03, 559 0.00000000e00, 560 0.00000000e00, 561 4.34187540e-03, 562 0.00000000e00, 563 0.00000000e00, 564 ], 565 [ 566 0.00000000e00, 567 7.18925148e-01, 568 0.00000000e00, 569 0.00000000e00, 570 -3.59462574e-01, 571 2.81687501e-01, 572 0.00000000e00, 573 -3.59462574e-01, 574 -2.81687501e-01, 575 ], 576 [ 577 0.00000000e00, 578 0.00000000e00, 579 4.67076274e-01, 580 0.00000000e00, 581 2.16194016e-01, 582 -2.33538137e-01, 583 0.00000000e00, 584 -2.16194016e-01, 585 -2.33538137e-01, 586 ], 587 [ 588 4.34187540e-03, 589 0.00000000e00, 590 0.00000000e00, 591 -4.09411690e-03, 592 0.00000000e00, 593 0.00000000e00, 594 -2.47758500e-04, 595 0.00000000e00, 596 0.00000000e00, 597 ], 598 [ 599 0.00000000e00, 600 -3.59462574e-01, 601 2.16194016e-01, 602 0.00000000e00, 603 3.87745363e-01, 604 -2.48940759e-01, 605 0.00000000e00, 606 -2.82827890e-02, 607 3.27467430e-02, 608 ], 609 [ 610 0.00000000e00, 611 2.81687501e-01, 612 -2.33538137e-01, 613 0.00000000e00, 614 -2.48940759e-01, 615 2.23898773e-01, 616 0.00000000e00, 617 -3.27467430e-02, 618 9.63936430e-03, 619 ], 620 [ 621 4.34187540e-03, 622 0.00000000e00, 623 0.00000000e00, 624 -2.47758500e-04, 625 0.00000000e00, 626 0.00000000e00, 627 -4.09411690e-03, 628 0.00000000e00, 629 0.00000000e00, 630 ], 631 [ 632 0.00000000e00, 633 -3.59462574e-01, 634 -2.16194016e-01, 635 0.00000000e00, 636 -2.82827890e-02, 637 -3.27467430e-02, 638 0.00000000e00, 639 3.87745363e-01, 640 2.48940759e-01, 641 ], 642 [ 643 0.00000000e00, 644 -2.81687501e-01, 645 -2.33538137e-01, 646 0.00000000e00, 647 3.27467430e-02, 648 9.63936430e-03, 649 0.00000000e00, 650 2.48940759e-01, 651 2.23898773e-01, 652 ], 653 ] 654 ), # cfour 655 "MP3 SAME-SPIN CORRELATION ENERGY": -0.051851951707, # fnocc 656 "MP3 SINGLES ENERGY": 0.0, 657 "MP3 CORRELATION ENERGY": -0.226431141430, # fnocc 658 "MP3 TOTAL GRADIENT": np.array( 659 [0.0, 0.0, 0.003997280108, 0.0, 0.00255475829, -0.001998640054, 0.0, -0.00255475829, -0.001998640054] 660 ).reshape(-1, 3), 661 "MP4(SDQ) CORRELATION ENERGY": -0.229617624405, # vcc 662 "MP4(T) CORRECTION ENERGY": -0.005637388222, # vcc 663 "CISD CORRELATION ENERGY": -0.21978965712829, # vcc 664 "QCISD CORRELATION ENERGY": -0.22998871354660, # vcc 665 "QCISD(T) CORRECTION ENERGY": -0.0048836279, # vcc 666 "LCCD CORRELATION ENERGY": -0.2318870702, # p4n 667 "LCCD SINGLES ENERGY": 0.0, 668 "LCCD SAME-SPIN CORRELATION ENERGY": -0.049937236558, # fnocc 669 "LCCD TOTAL GRADIENT": np.array( 670 [0.0, 0.0, 0.008553750217, -0.0, 0.005238229687, -0.004276875109, 0.0, -0.005238229687, -0.004276875109] 671 ).reshape((-1, 3)), 672 "LCCSD CORRELATION ENERGY": -0.2341051403, # p4n 673 "LCCSD SINGLES ENERGY": 0.0, 674 "LCCSD SAME-SPIN CORRELATION ENERGY": -0.050442387759, # fnocc 675 "CCD CORRELATION ENERGY": -0.22802083552559, # vcc 676 "CCD SINGLES ENERGY": 0.0, 677 "CCD SAME-SPIN CORRELATION ENERGY": -0.0499178, # vcc 678 "CCD TOTAL GRADIENT": np.array( 679 [[0.0, 0.0, 0.00617203], [0.0, 0.00392094, -0.00308601], [0.0, -0.00392094, -0.00308601]] 680 ), 681 "CCD TOTAL HESSIAN": np.array( # vcc 682 [ 683 [-0.0055683485, 0.0, 0.0, 0.0027841742, 0.0, 0.0, 0.0027841742, 0.0, 0.0], 684 [0.0, 0.7149628559, 0.0, 0.0, -0.357481428, 0.2789479625, 0.0, -0.357481428, -0.2789479625], 685 [0.0, 0.0, 0.4751691519, 0.0, 0.215124084, -0.237584576, 0.0, -0.215124084, -0.237584576], 686 [0.0027841742, 0.0, 0.0, -0.0027615491, 0.0, 0.0, -0.0000226252, 0.0, 0.0], 687 [ 688 0.0, 689 -0.357481428, 690 0.215124084, 691 0.0, 692 0.3876970703, 693 -0.2470360126, 694 0.0, 695 -0.0302156423, 696 0.0319119498, 697 ], 698 [ 699 0.0, 700 0.2789479625, 701 -0.237584576, 702 0.0, 703 -0.2470360126, 704 0.2254150323, 705 0.0, 706 -0.0319119498, 707 0.0121695437, 708 ], 709 [0.0027841742, 0.0, 0.0, -0.0000226252, 0.0, 0.0, -0.0027615491, 0.0, 0.0], 710 [ 711 0.0, 712 -0.357481428, 713 -0.215124084, 714 0.0, 715 -0.0302156423, 716 -0.0319119498, 717 0.0, 718 0.3876970703, 719 0.2470360126, 720 ], 721 [ 722 0.0, 723 -0.2789479625, 724 -0.237584576, 725 0.0, 726 0.0319119498, 727 0.0121695437, 728 0.0, 729 0.2470360126, 730 0.2254150323, 731 ], 732 ] 733 ), 734 "CCSD CORRELATION ENERGY": -0.2294105794, 735 "CCSD SINGLES ENERGY": 0.0, 736 "CCSD SAME-SPIN CORRELATION ENERGY": -0.050177977945205, 737 "CCSD TOTAL GRADIENT": np.array( 738 [ 739 0.0, 740 0.0, 741 0.007512595487, 742 0.0, 743 0.004613769715, 744 -0.003756297743, 745 0.0, 746 -0.004613769715, 747 -0.003756297743, 748 ] 749 ).reshape((-1, 3)), 750 "CCSD TOTAL HESSIAN": np.array( # vcc 751 [ 752 [ 753 -6.77828820e-03, 754 0.00000000e00, 755 0.00000000e00, 756 3.38914410e-03, 757 0.00000000e00, 758 0.00000000e00, 759 3.38914410e-03, 760 0.00000000e00, 761 0.00000000e00, 762 ], 763 [ 764 0.00000000e00, 765 7.12577187e-01, 766 0.00000000e00, 767 0.00000000e00, 768 -3.56288594e-01, 769 2.78492260e-01, 770 0.00000000e00, 771 -3.56288594e-01, 772 -2.78492260e-01, 773 ], 774 [ 775 0.00000000e00, 776 0.00000000e00, 777 4.72789375e-01, 778 0.00000000e00, 779 2.14574581e-01, 780 -2.36394688e-01, 781 0.00000000e00, 782 -2.14574581e-01, 783 -2.36394688e-01, 784 ], 785 [ 786 3.38914410e-03, 787 0.00000000e00, 788 0.00000000e00, 789 -3.30616560e-03, 790 0.00000000e00, 791 0.00000000e00, 792 -8.29785000e-05, 793 0.00000000e00, 794 0.00000000e00, 795 ], 796 [ 797 0.00000000e00, 798 -3.56288594e-01, 799 2.14574581e-01, 800 0.00000000e00, 801 3.86544885e-01, 802 -2.46533421e-01, 803 0.00000000e00, 804 -3.02562911e-02, 805 3.19588394e-02, 806 ], 807 [ 808 0.00000000e00, 809 2.78492260e-01, 810 -2.36394688e-01, 811 0.00000000e00, 812 -2.46533421e-01, 813 2.24401624e-01, 814 0.00000000e00, 815 -3.19588394e-02, 816 1.19930640e-02, 817 ], 818 [ 819 3.38914410e-03, 820 0.00000000e00, 821 0.00000000e00, 822 -8.29785000e-05, 823 0.00000000e00, 824 0.00000000e00, 825 -3.30616560e-03, 826 0.00000000e00, 827 0.00000000e00, 828 ], 829 [ 830 0.00000000e00, 831 -3.56288594e-01, 832 -2.14574581e-01, 833 0.00000000e00, 834 -3.02562911e-02, 835 -3.19588394e-02, 836 0.00000000e00, 837 3.86544885e-01, 838 2.46533421e-01, 839 ], 840 [ 841 0.00000000e00, 842 -2.78492260e-01, 843 -2.36394688e-01, 844 0.00000000e00, 845 3.19588394e-02, 846 1.19930640e-02, 847 0.00000000e00, 848 2.46533421e-01, 849 2.24401624e-01, 850 ], 851 ] 852 ), 853 "T(CCSD) CORRECTION ENERGY": -0.005640585707, # vcc 854 "(T) CORRECTION ENERGY": -0.00523856, 855 "CCSD(T) TOTAL GRADIENT": np.array( # ncc fd 856 [ 857 [0.00000000000000, 0.00000000000000, 0.01019219792989], 858 [0.00000000000000, 0.00604927147843, -0.00509609896494], 859 [0.00000000000000, -0.00604927147843, -0.00509609896494], 860 ] 861 ), 862 "CCSD(T) TOTAL HESSIAN": np.array( # ncc fd 863 [ 864 [ 865 -9.19597780e-03, 866 0.00000000e00, 867 0.00000000e00, 868 4.59798890e-03, 869 0.00000000e00, 870 0.00000000e00, 871 4.59798890e-03, 872 0.00000000e00, 873 0.00000000e00, 874 ], 875 [ 876 0.00000000e00, 877 7.10457601e-01, 878 0.00000000e00, 879 0.00000000e00, 880 -3.55228801e-01, 881 2.78607515e-01, 882 0.00000000e00, 883 -3.55228801e-01, 884 -2.78607515e-01, 885 ], 886 [ 887 0.00000000e00, 888 0.00000000e00, 889 4.68590076e-01, 890 0.00000000e00, 891 2.14495554e-01, 892 -2.34295038e-01, 893 0.00000000e00, 894 -2.14495554e-01, 895 -2.34295038e-01, 896 ], 897 [ 898 4.59798890e-03, 899 0.00000000e00, 900 0.00000000e00, 901 -4.41199179e-03, 902 0.00000000e00, 903 0.00000000e00, 904 -1.85997115e-04, 905 0.00000000e00, 906 0.00000000e00, 907 ], 908 [ 909 0.00000000e00, 910 -3.55228801e-01, 911 2.14495554e-01, 912 0.00000000e00, 913 3.85055647e-01, 914 -2.46551535e-01, 915 0.00000000e00, 916 -2.98268463e-02, 917 3.20559807e-02, 918 ], 919 [ 920 0.00000000e00, 921 2.78607515e-01, 922 -2.34295038e-01, 923 0.00000000e00, 924 -2.46551535e-01, 925 2.22895271e-01, 926 0.00000000e00, 927 -3.20559807e-02, 928 1.13997664e-02, 929 ], 930 [ 931 4.59798890e-03, 932 0.00000000e00, 933 0.00000000e00, 934 -1.85997115e-04, 935 0.00000000e00, 936 0.00000000e00, 937 -4.41199179e-03, 938 0.00000000e00, 939 0.00000000e00, 940 ], 941 [ 942 0.00000000e00, 943 -3.55228801e-01, 944 -2.14495554e-01, 945 0.00000000e00, 946 -2.98268463e-02, 947 -3.20559807e-02, 948 0.00000000e00, 949 3.85055647e-01, 950 2.46551535e-01, 951 ], 952 [ 953 0.00000000e00, 954 -2.78607515e-01, 955 -2.34295038e-01, 956 0.00000000e00, 957 3.20559807e-02, 958 1.13997664e-02, 959 0.00000000e00, 960 2.46551535e-01, 961 2.22895271e-01, 962 ], 963 ] 964 ), 965 "A-(T) CORRECTION ENERGY": -0.005236187785, # ecc 966 "A-CCSD(T) TOTAL GRADIENT": np.array( # ncc 967 [ 968 [0.000000000000000, 0.000000000000000, 0.010120884870498], 969 [0.000000000000000, 0.006023996226962, -0.005060442435251], 970 [0.000000000000000, -0.006023996226962, -0.005060442435251], 971 ] 972 ), 973 "CCSDT-1A CORRELATION ENERGY": -0.23500915078065532, # mrcc 974 "CCSDT-1A TOTAL GRADIENT": np.array( # ecc by psi fd STAR 975 [ 976 [0.00000000000000, 0.00000000000000, 0.01040697979689], 977 [0.00000000000000, 0.00619487901010, -0.00520348989845], 978 [0.00000000000000, -0.00619487901010, -0.00520348989845], 979 ] 980 ), 981 "CCSDT-1A TOTAL HESSIAN": np.array( # mrcc 982 [ 983 [-0.00938924, 0.0, 0.0, 0.00469462, 0.0, 0.0, 0.00469462, 0.0, 0.0], 984 [0.0, 0.71035902, 0.0, 0.0, -0.35517951, 0.27864419, 0.0, -0.35517951, -0.27864419], 985 [0.0, 0.0, 0.46816235, 0.0, 0.21453598, -0.23408118, 0.0, -0.21453598, -0.23408118], 986 [0.00469462, 0.0, 0.0, -0.00451106, 0.0, 0.0, -0.00018357, 0.0, 0.0], 987 [0.0, -0.35517951, 0.21453598, 0.0, 0.38493736, -0.24659008, 0.0, -0.02975785, 0.0320541], 988 [0.0, 0.27864419, -0.23408118, 0.0, -0.24659008, 0.2227516, 0.0, -0.0320541, 0.01132957], 989 [0.00469462, 0.0, 0.0, -0.00018357, 0.0, 0.0, -0.00451106, 0.0, 0.0], 990 [0.0, -0.35517951, -0.21453598, 0.0, -0.02975785, -0.0320541, 0.0, 0.38493736, 0.24659008], 991 [0.0, -0.27864419, -0.23408118, 0.0, 0.0320541, 0.01132957, 0.0, 0.24659008, 0.2227516], 992 ] 993 ), 994 "CCSDT-1B CORRELATION ENERGY": -0.23501318627899082, # mrcc 995 "CCSDT-1B TOTAL GRADIENT": np.array( # ecc by psi fd STAR 996 [ 997 [0.00000000000000, 0.00000000000000, 0.01040244518005], 998 [0.00000000000000, 0.00619405837854, -0.00520122259002], 999 [0.00000000000000, -0.00619405837854, -0.00520122259002], 1000 ] 1001 ), 1002 "CCSDT-1B TOTAL HESSIAN": np.array( # ecc by psi fd 1003 [ 1004 [-0.009385784958, 0.0, 0.0, 0.004692892479, 0.0, 0.0, 0.004692892479, 0.0, 0.0], 1005 [ 1006 0.0, 1007 0.710344410436, 1008 0.0, 1009 0.0, 1010 -0.355172205218, 1011 0.278637075614, 1012 0.0, 1013 -0.355172205218, 1014 -0.278637075614, 1015 ], 1016 [ 1017 0.0, 1018 0.0, 1019 0.468154078949, 1020 0.0, 1021 0.214541783785, 1022 -0.234077039475, 1023 0.0, 1024 -0.214541783785, 1025 -0.234077039475, 1026 ], 1027 [0.004692892479, 0.0, 0.0, -0.004510041295, 0.0, 0.0, -0.000182851184, 0.0, 0.0], 1028 [ 1029 0.0, 1030 -0.355172205218, 1031 0.214541783785, 1032 0.0, 1033 0.384930286936, 1034 -0.2465894297, 1035 0.0, 1036 -0.029758081719, 1037 0.032047645914, 1038 ], 1039 [ 1040 0.0, 1041 0.278637075614, 1042 -0.234077039475, 1043 0.0, 1044 -0.2465894297, 1045 0.222747174147, 1046 0.0, 1047 -0.032047645914, 1048 0.011329865328, 1049 ], 1050 [0.004692892479, 0.0, 0.0, -0.000182851184, 0.0, 0.0, -0.004510041295, 0.0, 0.0], 1051 [ 1052 0.0, 1053 -0.355172205218, 1054 -0.214541783785, 1055 0.0, 1056 -0.029758081719, 1057 -0.032047645914, 1058 0.0, 1059 0.384930286936, 1060 0.2465894297, 1061 ], 1062 [ 1063 0.0, 1064 -0.278637075614, 1065 -0.234077039475, 1066 0.0, 1067 0.032047645914, 1068 0.011329865328, 1069 0.0, 1070 0.2465894297, 1071 0.222747174147, 1072 ], 1073 ] 1074 ), 1075 "CCSDT-2 CORRELATION ENERGY": -0.234514404732, # ecc 1076 "CCSDT-2 TOTAL GRADIENT": np.array( # ecc by psi fd STAR 1077 [ 1078 [0.00000000000000, 0.00000000000000, 0.01007036070231], 1079 [0.00000000000000, 0.00600051212420, -0.00503518035116], 1080 [0.00000000000000, -0.00600051212420, -0.00503518035116], 1081 ] 1082 ), 1083 "CCSDT-2 TOTAL HESSIAN": np.array( # ecc by psi fd 1084 [ 1085 [-0.009086018755, 0.0, 0.0, 0.004543009378, 0.0, 0.0, 0.004543009378, 0.0, 0.0], 1086 [ 1087 0.0, 1088 0.710438905643, 1089 0.0, 1090 0.0, 1091 -0.355219452821, 1092 0.278557716256, 1093 0.0, 1094 -0.355219452821, 1095 -0.278557716256, 1096 ], 1097 [ 1098 0.0, 1099 0.0, 1100 0.468711648157, 1101 0.0, 1102 0.214551521677, 1103 -0.234355824078, 1104 0.0, 1105 -0.214551521677, 1106 -0.234355824078, 1107 ], 1108 [0.004543009378, 0.0, 0.0, -0.004367495061, 0.0, 0.0, -0.000175514317, 0.0, 0.0], 1109 [ 1110 0.0, 1111 -0.355219452821, 1112 0.214551521677, 1113 0.0, 1114 0.385072138348, 1115 -0.246554618967, 1116 0.0, 1117 -0.029852685527, 1118 0.032003097289, 1119 ], 1120 [ 1121 0.0, 1122 0.278557716256, 1123 -0.234355824078, 1124 0.0, 1125 -0.246554618967, 1126 0.222923456244, 1127 0.0, 1128 -0.032003097289, 1129 0.011432367835, 1130 ], 1131 [0.004543009378, 0.0, 0.0, -0.000175514317, 0.0, 0.0, -0.004367495061, 0.0, 0.0], 1132 [ 1133 0.0, 1134 -0.355219452821, 1135 -0.214551521677, 1136 0.0, 1137 -0.029852685527, 1138 -0.032003097289, 1139 0.0, 1140 0.385072138348, 1141 0.246554618967, 1142 ], 1143 [ 1144 0.0, 1145 -0.278557716256, 1146 -0.234355824078, 1147 0.0, 1148 0.032003097289, 1149 0.011432367835, 1150 0.0, 1151 0.246554618967, 1152 0.222923456244, 1153 ], 1154 ] 1155 ), 1156 "CCSDT-3 CORRELATION ENERGY": -0.2345361459852029, # mrcc 1157 "CCSDT-3 TOTAL GRADIENT": np.array( # ecc by psi fd STAR 1158 [ 1159 [0.00000000000000, 0.00000000000000, 0.01009389495078], 1160 [0.00000000000000, 0.00601318997564, -0.00504694747539], 1161 [0.00000000000000, -0.00601318997564, -0.00504694747539], 1162 ] 1163 ), 1164 "CCSDT-3 TOTAL HESSIAN": np.array( # mrcc 1165 [ 1166 [-0.00910672, 0.0, 0.0, 0.00455336, 0.0, 0.0, 0.00455336, 0.0, 0.0], 1167 [0.0, 0.71040265, 0.0, 0.0, -0.35520132, 0.27855168, 0.0, -0.35520132, -0.27855168], 1168 [0.0, 0.0, 0.46867889, 0.0, 0.21454552, -0.23433945, 0.0, -0.21454552, -0.23433945], 1169 [0.00455336, 0.0, 0.0, -0.00437695, 0.0, 0.0, -0.00017641, 0.0, 0.0], 1170 [0.0, -0.35520132, 0.21454552, 0.0, 0.38506038, -0.2465486, 0.0, -0.02985906, 0.03200308], 1171 [0.0, 0.27855168, -0.23433945, 0.0, -0.2465486, 0.22290841, 0.0, -0.03200308, 0.01143103], 1172 [0.00455336, 0.0, 0.0, -0.00017641, 0.0, 0.0, -0.00437695, 0.0, 0.0], 1173 [0.0, -0.35520132, -0.21454552, 0.0, -0.02985906, -0.03200308, 0.0, 0.38506038, 0.2465486], 1174 [0.0, -0.27855168, -0.23433945, 0.0, 0.03200308, 0.01143103, 0.0, 0.2465486, 0.22290841], 1175 ] 1176 ), 1177 "CCSDT CORRELATION ENERGY": -0.234880733453953, # ncc 1178 "CCSDT TOTAL GRADIENT": np.array( 1179 [ 1180 0.000000000000000, 1181 0.000000000000000, 1182 0.010281901133138, 1183 0.000000000000000, 1184 0.006116030816197, 1185 -0.005140950566570, 1186 0.000000000000000, 1187 -0.006116030816197, 1188 -0.005140950566570, 1189 ] 1190 ).reshape((-1, 3)), 1191 "CCSDT TOTAL HESSIAN": np.array( # ecc 1192 [ 1193 [ 1194 -9.27691040e-03, 1195 0.00000000e00, 1196 0.00000000e00, 1197 4.63845520e-03, 1198 0.00000000e00, 1199 0.00000000e00, 1200 4.63845520e-03, 1201 0.00000000e00, 1202 0.00000000e00, 1203 ], 1204 [ 1205 0.00000000e00, 1206 7.10153874e-01, 1207 0.00000000e00, 1208 0.00000000e00, 1209 -3.55076937e-01, 1210 2.78521415e-01, 1211 0.00000000e00, 1212 -3.55076937e-01, 1213 -2.78521415e-01, 1214 ], 1215 [ 1216 0.00000000e00, 1217 0.00000000e00, 1218 4.68513289e-01, 1219 0.00000000e00, 1220 2.14488040e-01, 1221 -2.34256644e-01, 1222 0.00000000e00, 1223 -2.14488040e-01, 1224 -2.34256644e-01, 1225 ], 1226 [ 1227 4.63845520e-03, 1228 0.00000000e00, 1229 0.00000000e00, 1230 -4.45556240e-03, 1231 0.00000000e00, 1232 0.00000000e00, 1233 -1.82892800e-04, 1234 0.00000000e00, 1235 0.00000000e00, 1236 ], 1237 [ 1238 0.00000000e00, 1239 -3.55076937e-01, 1240 2.14488040e-01, 1241 0.00000000e00, 1242 3.84940871e-01, 1243 -2.46504728e-01, 1244 0.00000000e00, 1245 -2.98639346e-02, 1246 3.20166873e-02, 1247 ], 1248 [ 1249 0.00000000e00, 1250 2.78521415e-01, 1251 -2.34256644e-01, 1252 0.00000000e00, 1253 -2.46504728e-01, 1254 2.22819148e-01, 1255 0.00000000e00, 1256 -3.20166873e-02, 1257 1.14374966e-02, 1258 ], 1259 [ 1260 4.63845520e-03, 1261 0.00000000e00, 1262 0.00000000e00, 1263 -1.82892800e-04, 1264 0.00000000e00, 1265 0.00000000e00, 1266 -4.45556240e-03, 1267 0.00000000e00, 1268 0.00000000e00, 1269 ], 1270 [ 1271 0.00000000e00, 1272 -3.55076937e-01, 1273 -2.14488040e-01, 1274 0.00000000e00, 1275 -2.98639346e-02, 1276 -3.20166873e-02, 1277 0.00000000e00, 1278 3.84940871e-01, 1279 2.46504728e-01, 1280 ], 1281 [ 1282 0.00000000e00, 1283 -2.78521415e-01, 1284 -2.34256644e-01, 1285 0.00000000e00, 1286 3.20166873e-02, 1287 1.14374966e-02, 1288 0.00000000e00, 1289 2.46504728e-01, 1290 2.22819148e-01, 1291 ], 1292 ] 1293 ), 1294 "[Q] CORRECTION ENERGY": -0.000291847368718, # ncc 1295 "(Q) CORRECTION ENERGY": -0.000507547985814, # ncc 1296 "CCSDT(Q) TOTAL GRADIENT": np.array( 1297 [ # ncc 1298 0.000000000000000, 1299 0.000000000000000, 1300 0.010822433278893, 1301 0.000000000000000, 1302 0.006408928209897, 1303 -0.005411216639448, 1304 0.000000000000000, 1305 -0.006408928209897, 1306 -0.005411216639448, 1307 ] 1308 ).reshape((-1, 3)), 1309 "CCSDTQ CORRELATION ENERGY": -0.235338854850175, # ncc 1310 "OLCCD REFERENCE CORRECTION ENERGY": 0.0011895155, # p4n 1311 "OLCCD CORRELATION ENERGY": -0.2330452995, # p4n 1312 "OLCCD SAME-SPIN CORRELATION ENERGY": -0.0503175223, # occ 1313 "PBE TOTAL ENERGY": -76.35896461348528, # psi 99,590 1314 "PBE TOTAL GRADIENT": np.array( # psi 99,590 1315 [ 1316 [-0.0, 0.0, 0.018069712075], 1317 [-0.0, 0.011568971307, -0.009035203776], 1318 [0.0, -0.011568971307, -0.009035203776], 1319 ] 1320 ), 1321 "B3LYP TOTAL ENERGY": -76.4445487826922090, # psi 99,590 1322 "B3LYP TOTAL GRADIENT": np.array( # psi 99,590 1323 [ 1324 [-1.77493704e-30, 0.00000000e00, 7.45592796e-03], 1325 [-1.87490767e-19, 6.12391320e-03, -3.72819302e-03], 1326 [1.87490767e-19, -6.12391320e-03, -3.72819302e-03], 1327 ] 1328 ), 1329 "B3LYP5 TOTAL ENERGY": -76.40749597292017, # psi 99,590 1330 "B3LYP5 TOTAL GRADIENT": np.array( # psi 99,590 1331 [ 1332 [0.00000000e00, -7.88860905e-31, 7.74045385e-03], 1333 [-1.93603325e-19, 6.32356448e-03, -3.87045600e-03], 1334 [1.93603325e-19, -6.32356448e-03, -3.87045600e-03], 1335 ] 1336 ), 1337 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 1338 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 1339 }, 1340 }, 1341 { 1342 "meta": { 1343 "system": "h2o", 1344 "basis": "cfour-qz2p", 1345 "scf_type": "pk", 1346 "reference": "rhf", 1347 "fcae": "ae", 1348 "corl_type": "conv", 1349 }, 1350 "data": { 1351 "HF TOTAL ENERGY": _scf_h2o_qz2p_pk_rhf, 1352 "HF TOTAL GRADIENT": _grad_scf_h2o_qz2p_pk_rhf, 1353 "HF TOTAL HESSIAN": _hess_scf_h2o_qz2p_pk_rhf, 1354 "MP2 CORRELATION ENERGY": -0.2701916672, 1355 "MP2 SINGLES ENERGY": 0.0, 1356 "MP2 SAME-SPIN CORRELATION ENERGY": -0.06530131, 1357 "MP2 TOTAL GRADIENT": np.array( 1358 [ 1359 0.0, 1360 0.0, 1361 -0.000531535533, 1362 0.0, 1363 -0.000960201925, 1364 0.000265767766, 1365 0.0, 1366 0.000960201925, 1367 0.000265767766, 1368 ] 1369 ).reshape((-1, 3)), 1370 "MP2 TOTAL HESSIAN": np.array( # cfour 1371 [ 1372 [ 1373 4.79582300e-04, 1374 0.00000000e00, 1375 0.00000000e00, 1376 -2.39791100e-04, 1377 0.00000000e00, 1378 0.00000000e00, 1379 -2.39791100e-04, 1380 0.00000000e00, 1381 0.00000000e00, 1382 ], 1383 [ 1384 0.00000000e00, 1385 6.99657262e-01, 1386 0.00000000e00, 1387 0.00000000e00, 1388 -3.49828631e-01, 1389 2.70680600e-01, 1390 0.00000000e00, 1391 -3.49828631e-01, 1392 -2.70680600e-01, 1393 ], 1394 [ 1395 0.00000000e00, 1396 0.00000000e00, 1397 4.58837997e-01, 1398 0.00000000e00, 1399 2.05924494e-01, 1400 -2.29418999e-01, 1401 0.00000000e00, 1402 -2.05924494e-01, 1403 -2.29418999e-01, 1404 ], 1405 [ 1406 -2.39791100e-04, 1407 0.00000000e00, 1408 0.00000000e00, 1409 4.55295000e-04, 1410 0.00000000e00, 1411 0.00000000e00, 1412 -2.15503800e-04, 1413 0.00000000e00, 1414 0.00000000e00, 1415 ], 1416 [ 1417 0.00000000e00, 1418 -3.49828631e-01, 1419 2.05924494e-01, 1420 0.00000000e00, 1421 3.80569607e-01, 1422 -2.38302547e-01, 1423 0.00000000e00, 1424 -3.07409760e-02, 1425 3.23780531e-02, 1426 ], 1427 [ 1428 0.00000000e00, 1429 2.70680600e-01, 1430 -2.29418999e-01, 1431 0.00000000e00, 1432 -2.38302547e-01, 1433 2.19836556e-01, 1434 0.00000000e00, 1435 -3.23780531e-02, 1436 9.58244310e-03, 1437 ], 1438 [ 1439 -2.39791100e-04, 1440 0.00000000e00, 1441 0.00000000e00, 1442 -2.15503800e-04, 1443 0.00000000e00, 1444 0.00000000e00, 1445 4.55295000e-04, 1446 0.00000000e00, 1447 0.00000000e00, 1448 ], 1449 [ 1450 0.00000000e00, 1451 -3.49828631e-01, 1452 -2.05924494e-01, 1453 0.00000000e00, 1454 -3.07409760e-02, 1455 -3.23780531e-02, 1456 0.00000000e00, 1457 3.80569607e-01, 1458 2.38302547e-01, 1459 ], 1460 [ 1461 0.00000000e00, 1462 -2.70680600e-01, 1463 -2.29418999e-01, 1464 0.00000000e00, 1465 3.23780531e-02, 1466 9.58244310e-03, 1467 0.00000000e00, 1468 2.38302547e-01, 1469 2.19836556e-01, 1470 ], 1471 ] 1472 ), 1473 "MP3 CORRELATION ENERGY": -0.27294451, # fnocc 1474 "MP3 SINGLES ENERGY": 0.0, 1475 "MP3 SAME-SPIN CORRELATION ENERGY": -0.05952936, # fnocc 1476 "MP3 TOTAL GRADIENT": np.array( 1477 [0.0, 0.0, -0.007003320116, 0.0, -0.004485227443, 0.003501660058, 0.0, 0.004485227443, 0.003501660058] 1478 ).reshape((-1, 3)), 1479 "MP4(SDQ) CORRELATION ENERGY": -0.27601976, # vcc 1480 "MP4(T) CORRECTION ENERGY": -0.007944754373, # vcc 1481 "CISD CORRELATION ENERGY": -0.26425382513286, # vcc 1482 "QCISD CORRELATION ENERGY": -0.27614913924585, # vcc 1483 "QCISD(T) CORRECTION ENERGY": -0.00704158, # vcc 1484 "LCCD CORRELATION ENERGY": -0.2786913134, # p4n 1485 "LCCD SINGLES ENERGY": 0.0, 1486 "LCCD SAME-SPIN CORRELATION ENERGY": -0.057792990490, # fnocc 1487 "LCCD TOTAL GRADIENT": np.array( 1488 [0.0, 0.0, -0.002309010869, 0.0, -0.0017745445, 0.001154505435, -0.0, 0.0017745445, 0.001154505435] 1489 ).reshape((-1, 3)), 1490 "LCCSD CORRELATION ENERGY": -0.2808517417, # p4n 1491 "LCCSD SINGLES ENERGY": 0.0, 1492 "LCCSD SAME-SPIN CORRELATION ENERGY": -0.058297242512, # fnocc 1493 "CCD CORRELATION ENERGY": -0.27417224324851, # vcc 1494 "CCD SINGLES ENERGY": 0.0, 1495 "CCD SAME-SPIN CORRELATION ENERGY": -0.05767874, # vcc 1496 "CCD TOTAL GRADIENT": np.array( # vcc 1497 [[0.0, 0.0, -0.0047556235], [0.0, -0.0030400734, 0.0023778117], [0.0, 0.0030400734, 0.0023778117]] 1498 ), 1499 "CCD TOTAL HESSIAN": np.array( # vcc 1500 [ 1501 [ 1502 4.29117820e-03, 1503 0.00000000e00, 1504 0.00000000e00, 1505 -2.14558910e-03, 1506 0.00000000e00, 1507 0.00000000e00, 1508 -2.14558910e-03, 1509 0.00000000e00, 1510 0.00000000e00, 1511 ], 1512 [ 1513 0.00000000e00, 1514 6.94523343e-01, 1515 0.00000000e00, 1516 0.00000000e00, 1517 -3.47261672e-01, 1518 2.67217473e-01, 1519 0.00000000e00, 1520 -3.47261672e-01, 1521 -2.67217473e-01, 1522 ], 1523 [ 1524 0.00000000e00, 1525 0.00000000e00, 1526 4.66482117e-01, 1527 0.00000000e00, 1528 2.04034191e-01, 1529 -2.33241059e-01, 1530 0.00000000e00, 1531 -2.04034191e-01, 1532 -2.33241059e-01, 1533 ], 1534 [ 1535 -2.14558910e-03, 1536 0.00000000e00, 1537 0.00000000e00, 1538 2.13479200e-03, 1539 0.00000000e00, 1540 0.00000000e00, 1541 1.07971000e-05, 1542 0.00000000e00, 1543 0.00000000e00, 1544 ], 1545 [ 1546 0.00000000e00, 1547 -3.47261672e-01, 1548 2.04034191e-01, 1549 0.00000000e00, 1550 3.79908779e-01, 1551 -2.35625839e-01, 1552 0.00000000e00, 1553 -3.26471076e-02, 1554 3.15916340e-02, 1555 ], 1556 [ 1557 0.00000000e00, 1558 2.67217473e-01, 1559 -2.33241059e-01, 1560 0.00000000e00, 1561 -2.35625839e-01, 1562 2.21133541e-01, 1563 0.00000000e00, 1564 -3.15916340e-02, 1565 1.21075177e-02, 1566 ], 1567 [ 1568 -2.14558910e-03, 1569 0.00000000e00, 1570 0.00000000e00, 1571 1.07971000e-05, 1572 0.00000000e00, 1573 0.00000000e00, 1574 2.13479200e-03, 1575 0.00000000e00, 1576 0.00000000e00, 1577 ], 1578 [ 1579 0.00000000e00, 1580 -3.47261672e-01, 1581 -2.04034191e-01, 1582 0.00000000e00, 1583 -3.26471076e-02, 1584 -3.15916340e-02, 1585 0.00000000e00, 1586 3.79908779e-01, 1587 2.35625839e-01, 1588 ], 1589 [ 1590 0.00000000e00, 1591 -2.67217473e-01, 1592 -2.33241059e-01, 1593 0.00000000e00, 1594 3.15916340e-02, 1595 1.21075177e-02, 1596 0.00000000e00, 1597 2.35625839e-01, 1598 2.21133541e-01, 1599 ], 1600 ] 1601 ), 1602 "CCSD CORRELATION ENERGY": -0.275705491773, 1603 "CCSD SINGLES ENERGY": 0.0, 1604 "CCSD SAME-SPIN CORRELATION ENERGY": -0.058006927914493, 1605 "CCSD TOTAL GRADIENT": np.array( 1606 [ 1607 0.0, 1608 0.0, 1609 -0.003374258422, 1610 0.0, 1611 -0.002334452569, 1612 0.001687129211, 1613 0.0, 1614 0.002334452569, 1615 0.001687129211, 1616 ] 1617 ).reshape((-1, 3)), 1618 "CCSD TOTAL HESSIAN": np.array( # vcc 1619 [ 1620 [ 1621 3.04444750e-03, 1622 0.00000000e00, 1623 0.00000000e00, 1624 -1.52222380e-03, 1625 0.00000000e00, 1626 0.00000000e00, 1627 -1.52222380e-03, 1628 0.00000000e00, 1629 0.00000000e00, 1630 ], 1631 [ 1632 0.00000000e00, 1633 6.92271308e-01, 1634 0.00000000e00, 1635 0.00000000e00, 1636 -3.46135654e-01, 1637 2.66828227e-01, 1638 0.00000000e00, 1639 -3.46135654e-01, 1640 -2.66828227e-01, 1641 ], 1642 [ 1643 0.00000000e00, 1644 0.00000000e00, 1645 4.64211859e-01, 1646 0.00000000e00, 1647 2.03582577e-01, 1648 -2.32105930e-01, 1649 0.00000000e00, 1650 -2.03582577e-01, 1651 -2.32105930e-01, 1652 ], 1653 [ 1654 -1.52222380e-03, 1655 0.00000000e00, 1656 0.00000000e00, 1657 1.57653820e-03, 1658 0.00000000e00, 1659 0.00000000e00, 1660 -5.43145000e-05, 1661 0.00000000e00, 1662 0.00000000e00, 1663 ], 1664 [ 1665 0.00000000e00, 1666 -3.46135654e-01, 1667 2.03582577e-01, 1668 0.00000000e00, 1669 3.78818316e-01, 1670 -2.35205402e-01, 1671 0.00000000e00, 1672 -3.26826626e-02, 1673 3.16228251e-02, 1674 ], 1675 [ 1676 0.00000000e00, 1677 2.66828227e-01, 1678 -2.32105930e-01, 1679 0.00000000e00, 1680 -2.35205402e-01, 1681 2.20168635e-01, 1682 0.00000000e00, 1683 -3.16228251e-02, 1684 1.19372948e-02, 1685 ], 1686 [ 1687 -1.52222380e-03, 1688 0.00000000e00, 1689 0.00000000e00, 1690 -5.43145000e-05, 1691 0.00000000e00, 1692 0.00000000e00, 1693 1.57653820e-03, 1694 0.00000000e00, 1695 0.00000000e00, 1696 ], 1697 [ 1698 0.00000000e00, 1699 -3.46135654e-01, 1700 -2.03582577e-01, 1701 0.00000000e00, 1702 -3.26826626e-02, 1703 -3.16228251e-02, 1704 0.00000000e00, 1705 3.78818316e-01, 1706 2.35205402e-01, 1707 ], 1708 [ 1709 0.00000000e00, 1710 -2.66828227e-01, 1711 -2.32105930e-01, 1712 0.00000000e00, 1713 3.16228251e-02, 1714 1.19372948e-02, 1715 0.00000000e00, 1716 2.35205402e-01, 1717 2.20168635e-01, 1718 ], 1719 ] 1720 ), 1721 "T(CCSD) CORRECTION ENERGY": -0.007532613647, # vcc 1722 "(T) CORRECTION ENERGY": -0.007263596331, 1723 "CCSD(T) TOTAL GRADIENT": np.array( # ncc fd 1724 [ 1725 [0.00000000000000, 0.00000000000000, -0.00018184005110], 1726 [0.00000000000000, -0.00073407755645, 0.00009092002555], 1727 [0.00000000000000, 0.00073407755645, 0.00009092002555], 1728 ] 1729 ), 1730 "CCSD(T) TOTAL HESSIAN": np.array( # ncc fd 1731 [ 1732 [0.000164043137, 0.0, 0.0, -0.000082021569, 0.0, 0.0, -0.000082021569, 0.0, 0.0], 1733 [ 1734 0.0, 1735 0.690399868053, 1736 0.0, 1737 0.0, 1738 -0.345199934026, 1739 0.26721874523, 1740 0.0, 1741 -0.345199934026, 1742 -0.26721874523, 1743 ], 1744 [ 1745 0.0, 1746 0.0, 1747 0.459903012519, 1748 0.0, 1749 0.203684212528, 1750 -0.229951506259, 1751 0.0, 1752 -0.203684212528, 1753 -0.229951506259, 1754 ], 1755 [-0.000082021569, 0.0, 0.0, 0.000297412235, 0.0, 0.0, -0.000215390667, 0.0, 0.0], 1756 [ 1757 0.0, 1758 -0.345199934026, 1759 0.203684212528, 1760 0.0, 1761 0.377546525502, 1762 -0.235451478879, 1763 0.0, 1764 -0.032346591476, 1765 0.031767266351, 1766 ], 1767 [ 1768 0.0, 1769 0.26721874523, 1770 -0.229951506259, 1771 0.0, 1772 -0.235451478879, 1773 0.218683624079, 1774 0.0, 1775 -0.031767266351, 1776 0.011267882181, 1777 ], 1778 [-0.000082021569, 0.0, 0.0, -0.000215390667, 0.0, 0.0, 0.000297412235, 0.0, 0.0], 1779 [ 1780 0.0, 1781 -0.345199934026, 1782 -0.203684212528, 1783 0.0, 1784 -0.032346591476, 1785 -0.031767266351, 1786 0.0, 1787 0.377546525502, 1788 0.235451478879, 1789 ], 1790 [ 1791 0.0, 1792 -0.26721874523, 1793 -0.229951506259, 1794 0.0, 1795 0.031767266351, 1796 0.011267882181, 1797 0.0, 1798 0.235451478879, 1799 0.218683624079, 1800 ], 1801 ] 1802 ), 1803 "A-(T) CORRECTION ENERGY": -0.007181434345419, # ncc 1804 "A-CCSD(T) TOTAL GRADIENT": np.array( # ncc 1805 [ 1806 [0.000000000000000, 0.000000000000000, -0.000263235380777], 1807 [0.000000000000000, -0.000769830346953, 0.000131617690376], 1808 [0.000000000000000, 0.000769830346953, 0.000131617690376], 1809 ] 1810 ), 1811 "CCSDT-1A CORRELATION ENERGY": -0.283301014194, # ecc 1812 "CCSDT-1A TOTAL GRADIENT": np.array( # ecc by psi fd STAR 1813 [ 1814 [0.00000000000000, 0.00000000000000, 0.00003469032178], 1815 [0.00000000000000, -0.00061071465370, -0.00001734516089], 1816 [0.00000000000000, 0.00061071465370, -0.00001734516089], 1817 ] 1818 ), 1819 "CCSDT-1A TOTAL HESSIAN": np.array( # mrcc 1820 [ 1821 [-0.000031470364, 0.0, 0.0, 0.000015735182, 0.0, 0.0, 0.000015735182, 0.0, 0.0], 1822 [ 1823 0.0, 1824 0.690357139667, 1825 0.0, 1826 0.0, 1827 -0.345178569834, 1828 0.267277548335, 1829 0.0, 1830 -0.345178569834, 1831 -0.267277548335, 1832 ], 1833 [ 1834 0.0, 1835 0.0, 1836 0.459591068441, 1837 0.0, 1838 0.203726352234, 1839 -0.229795534221, 1840 0.0, 1841 -0.203726352234, 1842 -0.229795534221, 1843 ], 1844 [0.000015735182, 0.0, 0.0, 0.000205401177, 0.0, 0.0, -0.000221136359, 0.0, 0.0], 1845 [ 1846 0.0, 1847 -0.345178569834, 1848 0.203726352234, 1849 0.0, 1850 0.377473575693, 1851 -0.235501950285, 1852 0.0, 1853 -0.03229500586, 1854 0.031775598051, 1855 ], 1856 [ 1857 0.0, 1858 0.267277548335, 1859 -0.229795534221, 1860 0.0, 1861 -0.235501950285, 1862 0.218585504687, 1863 0.0, 1864 -0.031775598051, 1865 0.011210029534, 1866 ], 1867 [0.000015735182, 0.0, 0.0, -0.000221136359, 0.0, 0.0, 0.000205401177, 0.0, 0.0], 1868 [ 1869 0.0, 1870 -0.345178569834, 1871 -0.203726352234, 1872 0.0, 1873 -0.03229500586, 1874 -0.031775598051, 1875 0.0, 1876 0.377473575693, 1877 0.235501950285, 1878 ], 1879 [ 1880 0.0, 1881 -0.267277548335, 1882 -0.229795534221, 1883 0.0, 1884 0.031775598051, 1885 0.011210029534, 1886 0.0, 1887 0.235501950285, 1888 0.218585504687, 1889 ], 1890 ] 1891 ), 1892 "CCSDT-1B CORRELATION ENERGY": -0.283304708235, # ecc 1893 "CCSDT-1B TOTAL GRADIENT": np.array( # ecc by psi fd STAR 1894 [ 1895 [0.00000000000000, 0.00000000000000, 0.00003781932904], 1896 [0.00000000000000, -0.00060845267210, -0.00001890966452], 1897 [0.00000000000000, 0.00060845267210, -0.00001890966452], 1898 ] 1899 ), 1900 "CCSDT-1B TOTAL HESSIAN": np.array( # mrcc 1901 [ 1902 [-0.000034308612, 0.0, 0.0, 0.000017154306, 0.0, 0.0, 0.000017154306, 0.0, 0.0], 1903 [ 1904 0.0, 1905 0.69034722208, 1906 0.0, 1907 0.0, 1908 -0.34517361104, 1909 0.267274828449, 1910 0.0, 1911 -0.34517361104, 1912 -0.267274828449, 1913 ], 1914 [ 1915 0.0, 1916 0.0, 1917 0.459575612743, 1918 0.0, 1919 0.203725689988, 1920 -0.229787806371, 1921 0.0, 1922 -0.203725689988, 1923 -0.229787806371, 1924 ], 1925 [0.000017154306, 0.0, 0.0, 0.000203904093, 0.0, 0.0, -0.000221058399, 0.0, 0.0], 1926 [ 1927 0.0, 1928 -0.34517361104, 1929 0.203725689988, 1930 0.0, 1931 0.377466284086, 1932 -0.235500259218, 1933 0.0, 1934 -0.032292673046, 1935 0.03177456923, 1936 ], 1937 [ 1938 0.0, 1939 0.267274828449, 1940 -0.229787806371, 1941 0.0, 1942 -0.235500259218, 1943 0.218579787679, 1944 0.0, 1945 -0.03177456923, 1946 0.011208018692, 1947 ], 1948 [0.000017154306, 0.0, 0.0, -0.000221058399, 0.0, 0.0, 0.000203904093, 0.0, 0.0], 1949 [ 1950 0.0, 1951 -0.34517361104, 1952 -0.203725689988, 1953 0.0, 1954 -0.032292673046, 1955 -0.03177456923, 1956 0.0, 1957 0.377466284086, 1958 0.235500259218, 1959 ], 1960 [ 1961 0.0, 1962 -0.267274828449, 1963 -0.229787806371, 1964 0.0, 1965 0.03177456923, 1966 0.011208018692, 1967 0.0, 1968 0.235500259218, 1969 0.218579787679, 1970 ], 1971 ] 1972 ), 1973 "CCSDT-2 CORRELATION ENERGY": -0.282650715222, # ecc 1974 "CCSDT-2 TOTAL GRADIENT": np.array( # ecc by psi fd STAR 1975 [ 1976 [0.00000000000000, 0.00000000000000, -0.00033837753770], 1977 [0.00000000000000, -0.00081713978219, 0.00016918876885], 1978 [0.00000000000000, 0.00081713978219, 0.00016918876885], 1979 ] 1980 ), 1981 "CCSDT-2 TOTAL HESSIAN": np.array( # ecc by psi fd 1982 [ 1983 [0.000305098093, 0.0, 0.0, -0.000152549047, 0.0, 0.0, -0.000152549047, 0.0, 0.0], 1984 [ 1985 0.0, 1986 0.690395599827, 1987 0.0, 1988 0.0, 1989 -0.345197799913, 1990 0.267162476654, 1991 0.0, 1992 -0.345197799913, 1993 -0.267162476654, 1994 ], 1995 [ 1996 0.0, 1997 0.0, 1998 0.460115900113, 1999 0.0, 2000 0.203699000404, 2001 -0.230057950057, 2002 0.0, 2003 -0.203699000404, 2004 -0.230057950057, 2005 ], 2006 [-0.000152549047, 0.0, 0.0, 0.000361653884, 0.0, 0.0, -0.000209104837, 0.0, 0.0], 2007 [ 2008 0.0, 2009 -0.345197799913, 2010 0.203699000404, 2011 0.0, 2012 0.377579483066, 2013 -0.235430738529, 2014 0.0, 2015 -0.032381683152, 2016 0.031731738125, 2017 ], 2018 [ 2019 0.0, 2020 0.267162476654, 2021 -0.230057950057, 2022 0.0, 2023 -0.235430738529, 2024 0.218744030684, 2025 0.0, 2026 -0.031731738125, 2027 0.011313919373, 2028 ], 2029 [-0.000152549047, 0.0, 0.0, -0.000209104837, 0.0, 0.0, 0.000361653884, 0.0, 0.0], 2030 [ 2031 0.0, 2032 -0.345197799913, 2033 -0.203699000404, 2034 0.0, 2035 -0.032381683152, 2036 -0.031731738125, 2037 0.0, 2038 0.377579483066, 2039 0.235430738529, 2040 ], 2041 [ 2042 0.0, 2043 -0.267162476654, 2044 -0.230057950057, 2045 0.0, 2046 0.031731738125, 2047 0.011313919373, 2048 0.0, 2049 0.235430738529, 2050 0.218744030684, 2051 ], 2052 ] 2053 ), 2054 "CCSDT-3 CORRELATION ENERGY": -0.28267436870285, # vcc 2055 "CCSDT-3 TOTAL GRADIENT": np.array( # ecc by psi fd STAR 2056 [ 2057 [0.00000000000000, 0.00000000000000, -0.00031801749656], 2058 [0.00000000000000, -0.00080724235455, 0.00015900874828], 2059 [0.00000000000000, 0.00080724235455, 0.00015900874828], 2060 ] 2061 ), 2062 "CCSDT-3 TOTAL HESSIAN": np.array( # mrcc 2063 [ 2064 [ 2065 2.86755305e-04, 2066 0.00000000e00, 2067 0.00000000e00, 2068 -1.43377653e-04, 2069 0.00000000e00, 2070 0.00000000e00, 2071 -1.43377653e-04, 2072 0.00000000e00, 2073 0.00000000e00, 2074 ], 2075 [ 2076 0.00000000e00, 2077 6.90367936e-01, 2078 0.00000000e00, 2079 0.00000000e00, 2080 -3.45183968e-01, 2081 2.67158588e-01, 2082 0.00000000e00, 2083 -3.45183968e-01, 2084 -2.67158588e-01, 2085 ], 2086 [ 2087 0.00000000e00, 2088 0.00000000e00, 2089 4.60092567e-01, 2090 0.00000000e00, 2091 2.03699151e-01, 2092 -2.30046284e-01, 2093 0.00000000e00, 2094 -2.03699151e-01, 2095 -2.30046284e-01, 2096 ], 2097 [ 2098 -1.43377653e-04, 2099 0.00000000e00, 2100 0.00000000e00, 2101 3.53604923e-04, 2102 0.00000000e00, 2103 0.00000000e00, 2104 -2.10227270e-04, 2105 0.00000000e00, 2106 0.00000000e00, 2107 ], 2108 [ 2109 0.00000000e00, 2110 -3.45183968e-01, 2111 2.03699151e-01, 2112 0.00000000e00, 2113 3.77567061e-01, 2114 -2.35428870e-01, 2115 0.00000000e00, 2116 -3.23830932e-02, 2117 3.17297185e-02, 2118 ], 2119 [ 2120 0.00000000e00, 2121 2.67158588e-01, 2122 -2.30046284e-01, 2123 0.00000000e00, 2124 -2.35428870e-01, 2125 2.18733436e-01, 2126 0.00000000e00, 2127 -3.17297185e-02, 2128 1.13128480e-02, 2129 ], 2130 [ 2131 -1.43377653e-04, 2132 0.00000000e00, 2133 0.00000000e00, 2134 -2.10227270e-04, 2135 0.00000000e00, 2136 0.00000000e00, 2137 3.53604923e-04, 2138 0.00000000e00, 2139 0.00000000e00, 2140 ], 2141 [ 2142 0.00000000e00, 2143 -3.45183968e-01, 2144 -2.03699151e-01, 2145 0.00000000e00, 2146 -3.23830932e-02, 2147 -3.17297185e-02, 2148 0.00000000e00, 2149 3.77567061e-01, 2150 2.35428870e-01, 2151 ], 2152 [ 2153 0.00000000e00, 2154 -2.67158588e-01, 2155 -2.30046284e-01, 2156 0.00000000e00, 2157 3.17297185e-02, 2158 1.13128480e-02, 2159 0.00000000e00, 2160 2.35428870e-01, 2161 2.18733436e-01, 2162 ], 2163 ] 2164 ), 2165 "CCSDT CORRELATION ENERGY": -0.283033246143265, # ncc 2166 "CCSDT TOTAL GRADIENT": np.array( 2167 [ 2168 0.000000000000000, 2169 0.000000000000000, 2170 -0.000217363788816, 2171 0.000000000000000, 2172 -0.000742442561705, 2173 0.000108681894407, 2174 0.000000000000000, 2175 0.000742442561705, 2176 0.000108681894407, 2177 ] 2178 ).reshape((-1, 3)), 2179 "CCSDT TOTAL HESSIAN": np.array( # ecc 2180 [ 2181 [ 2182 1.96117400e-04, 2183 0.00000000e00, 2184 0.00000000e00, 2185 -9.80587000e-05, 2186 0.00000000e00, 2187 0.00000000e00, 2188 -9.80587000e-05, 2189 0.00000000e00, 2190 0.00000000e00, 2191 ], 2192 [ 2193 0.00000000e00, 2194 6.90148921e-01, 2195 0.00000000e00, 2196 0.00000000e00, 2197 -3.45074461e-01, 2198 2.67109270e-01, 2199 0.00000000e00, 2200 -3.45074461e-01, 2201 -2.67109270e-01, 2202 ], 2203 [ 2204 0.00000000e00, 2205 0.00000000e00, 2206 4.60001543e-01, 2207 0.00000000e00, 2208 2.03664977e-01, 2209 -2.30000771e-01, 2210 0.00000000e00, 2211 -2.03664977e-01, 2212 -2.30000771e-01, 2213 ], 2214 [ 2215 -9.80587000e-05, 2216 0.00000000e00, 2217 0.00000000e00, 2218 3.08365200e-04, 2219 0.00000000e00, 2220 0.00000000e00, 2221 -2.10306500e-04, 2222 0.00000000e00, 2223 0.00000000e00, 2224 ], 2225 [ 2226 0.00000000e00, 2227 -3.45074461e-01, 2228 2.03664977e-01, 2229 0.00000000e00, 2230 3.77473316e-01, 2231 -2.35387123e-01, 2232 0.00000000e00, 2233 -3.23988558e-02, 2234 3.17221463e-02, 2235 ], 2236 [ 2237 0.00000000e00, 2238 2.67109270e-01, 2239 -2.30000771e-01, 2240 0.00000000e00, 2241 -2.35387123e-01, 2242 2.18668768e-01, 2243 0.00000000e00, 2244 -3.17221463e-02, 2245 1.13320029e-02, 2246 ], 2247 [ 2248 -9.80587000e-05, 2249 0.00000000e00, 2250 0.00000000e00, 2251 -2.10306500e-04, 2252 0.00000000e00, 2253 0.00000000e00, 2254 3.08365200e-04, 2255 0.00000000e00, 2256 0.00000000e00, 2257 ], 2258 [ 2259 0.00000000e00, 2260 -3.45074461e-01, 2261 -2.03664977e-01, 2262 0.00000000e00, 2263 -3.23988558e-02, 2264 -3.17221463e-02, 2265 0.00000000e00, 2266 3.77473316e-01, 2267 2.35387123e-01, 2268 ], 2269 [ 2270 0.00000000e00, 2271 -2.67109270e-01, 2272 -2.30000771e-01, 2273 0.00000000e00, 2274 3.17221463e-02, 2275 1.13320029e-02, 2276 0.00000000e00, 2277 2.35387123e-01, 2278 2.18668768e-01, 2279 ], 2280 ] 2281 ), 2282 "[Q] CORRECTION ENERGY": -0.000163881984112, # ncc 2283 "(Q) CORRECTION ENERGY": -0.000383414612913, # ncc 2284 "CCSDT(Q) TOTAL GRADIENT": np.array( 2285 [ 2286 0.000000000000000, 2287 0.000000000000000, 2288 0.000216022413761, 2289 0.000000000000000, 2290 -0.000511432746023, 2291 -0.000108011206892, 2292 0.000000000000000, 2293 0.000511432746023, 2294 -0.000108011206892, 2295 ] 2296 ).reshape((-1, 3)), 2297 "CCSDTQ CORRELATION ENERGY": -0.283376955140291, # ncc 2298 "OLCCD REFERENCE CORRECTION ENERGY": 0.0013521561, # p4n 2299 "OLCCD CORRELATION ENERGY": -0.2800053174, # p4n 2300 "OLCCD SAME-SPIN CORRELATION ENERGY": -0.0582676514, # occ 2301 "PBE TOTAL ENERGY": -76.38209089347507, # psi 99,590 2302 "PBE TOTAL GRADIENT": np.array( # psi 99,590 2303 [ 2304 [-0.000000000000, -0.000000000000, 0.012770562551], 2305 [-0.000000000000, 0.008604125876, -0.006385673964], 2306 [0.000000000000, -0.008604125876, -0.006385673964], 2307 ] 2308 ), 2309 "B3LYP TOTAL ENERGY": -76.4684173811156711, # psi 99,590 2310 "B3LYP TOTAL GRADIENT": np.array( # psi 99,590 2311 [ 2312 [0.00000000e00, 1.57772181e-30, 2.02268338e-03], 2313 [-9.31840056e-20, 3.04362060e-03, -1.01162676e-03], 2314 [9.31840056e-20, -3.04362060e-03, -1.01162676e-03], 2315 ] 2316 ), 2317 "B3LYP5 TOTAL ENERGY": -76.43134091764595, # psi 99,590 2318 "B3LYP5 TOTAL GRADIENT": np.array( # psi 99,590 2319 [ 2320 [-7.88860905e-31, 7.88860905e-31, 2.30650526e-03], 2321 [-9.91741439e-20, 3.23927336e-03, -1.15353738e-03], 2322 [9.91741439e-20, -3.23927336e-03, -1.15353738e-03], 2323 ] 2324 ), 2325 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 2326 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 2327 }, 2328 }, 2329 { 2330 "meta": { 2331 "system": "bh3p", 2332 "basis": "cc-pvdz", 2333 "scf_type": "pk", 2334 "reference": "uhf", 2335 "fcae": "ae", 2336 "corl_type": "conv", 2337 }, 2338 "data": { 2339 "HF TOTAL ENERGY": _scf_bh3p_dz_pk_uhf, 2340 "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_pk_uhf, 2341 "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_pk_uhf, 2342 "MP2 CORRELATION ENERGY": -0.05948928003552, 2343 "MP2 SINGLES ENERGY": 0.0, 2344 "MP2 SAME-SPIN CORRELATION ENERGY": -0.001918693775, 2345 "MP2 TOTAL GRADIENT": np.array( 2346 [ # occ findif-5 ae pk+conv 2347 0.00000000000000, 2348 0.00000000000000, 2349 0.01250561195911, 2350 0.00000000000000, 2351 0.00000000000000, 2352 -0.01206536529299, 2353 0.00000000000000, 2354 0.01033165380573, 2355 -0.00022012333306, 2356 0.00000000000000, 2357 -0.01033165380573, 2358 -0.00022012333306, 2359 ] 2360 ).reshape((-1, 3)), 2361 "MP2 TOTAL HESSIAN": np.array( # cfour 2362 [ 2363 [ 2364 3.44512200e-03, 2365 0.00000000e00, 2366 0.00000000e00, 2367 -4.01573440e-03, 2368 0.00000000e00, 2369 0.00000000e00, 2370 2.85306200e-04, 2371 0.00000000e00, 2372 0.00000000e00, 2373 2.85306200e-04, 2374 0.00000000e00, 2375 0.00000000e00, 2376 ], 2377 [ 2378 0.00000000e00, 2379 3.35480990e-03, 2380 0.00000000e00, 2381 0.00000000e00, 2382 -3.87467360e-03, 2383 0.00000000e00, 2384 0.00000000e00, 2385 2.59931900e-04, 2386 4.32569100e-04, 2387 0.00000000e00, 2388 2.59931900e-04, 2389 -4.32569100e-04, 2390 ], 2391 [ 2392 0.00000000e00, 2393 0.00000000e00, 2394 2.15837144e-01, 2395 0.00000000e00, 2396 0.00000000e00, 2397 -2.13789867e-01, 2398 0.00000000e00, 2399 1.11748040e-03, 2400 -1.02363850e-03, 2401 0.00000000e00, 2402 -1.11748040e-03, 2403 -1.02363850e-03, 2404 ], 2405 [ 2406 -4.01573440e-03, 2407 0.00000000e00, 2408 0.00000000e00, 2409 4.35926330e-03, 2410 0.00000000e00, 2411 0.00000000e00, 2412 -1.71764400e-04, 2413 0.00000000e00, 2414 0.00000000e00, 2415 -1.71764400e-04, 2416 0.00000000e00, 2417 0.00000000e00, 2418 ], 2419 [ 2420 0.00000000e00, 2421 -3.87467360e-03, 2422 0.00000000e00, 2423 0.00000000e00, 2424 4.27499890e-03, 2425 0.00000000e00, 2426 0.00000000e00, 2427 -2.00162700e-04, 2428 8.11818000e-05, 2429 0.00000000e00, 2430 -2.00162700e-04, 2431 -8.11818000e-05, 2432 ], 2433 [ 2434 0.00000000e00, 2435 0.00000000e00, 2436 -2.13789867e-01, 2437 0.00000000e00, 2438 0.00000000e00, 2439 2.13964588e-01, 2440 0.00000000e00, 2441 1.98755000e-05, 2442 -8.73610000e-05, 2443 0.00000000e00, 2444 -1.98755000e-05, 2445 -8.73610000e-05, 2446 ], 2447 [ 2448 2.85306200e-04, 2449 0.00000000e00, 2450 0.00000000e00, 2451 -1.71764400e-04, 2452 0.00000000e00, 2453 0.00000000e00, 2454 -7.41535090e-03, 2455 0.00000000e00, 2456 0.00000000e00, 2457 7.30180910e-03, 2458 0.00000000e00, 2459 0.00000000e00, 2460 ], 2461 [ 2462 0.00000000e00, 2463 2.59931900e-04, 2464 1.11748040e-03, 2465 0.00000000e00, 2466 -2.00162700e-04, 2467 1.98755000e-05, 2468 0.00000000e00, 2469 4.11358061e-01, 2470 -8.25553300e-04, 2471 0.00000000e00, 2472 -4.11417830e-01, 2473 -3.11802500e-04, 2474 ], 2475 [ 2476 0.00000000e00, 2477 4.32569100e-04, 2478 -1.02363850e-03, 2479 0.00000000e00, 2480 8.11818000e-05, 2481 -8.73610000e-05, 2482 0.00000000e00, 2483 -8.25553300e-04, 2484 -4.66526560e-03, 2485 0.00000000e00, 2486 3.11802500e-04, 2487 5.77626520e-03, 2488 ], 2489 [ 2490 2.85306200e-04, 2491 0.00000000e00, 2492 0.00000000e00, 2493 -1.71764400e-04, 2494 0.00000000e00, 2495 0.00000000e00, 2496 7.30180910e-03, 2497 0.00000000e00, 2498 0.00000000e00, 2499 -7.41535090e-03, 2500 0.00000000e00, 2501 0.00000000e00, 2502 ], 2503 [ 2504 0.00000000e00, 2505 2.59931900e-04, 2506 -1.11748040e-03, 2507 0.00000000e00, 2508 -2.00162700e-04, 2509 -1.98755000e-05, 2510 0.00000000e00, 2511 -4.11417830e-01, 2512 3.11802500e-04, 2513 0.00000000e00, 2514 4.11358061e-01, 2515 8.25553300e-04, 2516 ], 2517 [ 2518 0.00000000e00, 2519 -4.32569100e-04, 2520 -1.02363850e-03, 2521 0.00000000e00, 2522 -8.11818000e-05, 2523 -8.73610000e-05, 2524 0.00000000e00, 2525 -3.11802500e-04, 2526 5.77626520e-03, 2527 0.00000000e00, 2528 8.25553300e-04, 2529 -4.66526560e-03, 2530 ], 2531 ] 2532 ), 2533 "MP3 CORRELATION ENERGY": -0.07481556, # occ 2534 "MP3 SINGLES ENERGY": 0.0, 2535 "MP3 SAME-SPIN CORRELATION ENERGY": -0.00235692, # occ 2536 "MP3 TOTAL GRADIENT": np.array( 2537 [ 2538 0.0, 2539 0.0, 2540 0.0093167821, 2541 0.0, 2542 0.0, 2543 -0.00908998793, 2544 0.0, 2545 0.012725715572, 2546 -0.000113397085, 2547 0.0, 2548 -0.012725715572, 2549 -0.000113397085, 2550 ] 2551 ).reshape((-1, 3)), 2552 "MP4(SDQ) CORRELATION ENERGY": -0.07927852, # vcc only 2553 "MP4(T) CORRECTION ENERGY": -0.000248958942, # vcc only 2554 "CISD CORRELATION ENERGY": -0.08014448073265, # vcc 2555 "QCISD CORRELATION ENERGY": -0.08218197897917, # vcc 2556 "QCISD(T) CORRECTION ENERGY": -0.00062359, # vcc only 2557 "LCCD CORRELATION ENERGY": -0.0834347185, # p4n 2558 "LCCD SINGLES ENERGY": 0.0, 2559 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0024003297, # occ 2560 "LCCD TOTAL GRADIENT": np.array( 2561 [ 2562 -0.0, 2563 0.0, 2564 0.004644430473, 2565 0.0, 2566 0.0, 2567 -0.004561891704, 2568 -0.0, 2569 0.015262723486, 2570 -0.000041269384, 2571 0.0, 2572 -0.015262723486, 2573 -0.000041269384, 2574 ] 2575 ).reshape((-1, 3)), 2576 "LCCSD CORRELATION ENERGY": -0.0848110820, # p4n 2577 "LCCSD SINGLES ENERGY": 0.0, 2578 "LCCSD SAME-SPIN CORRELATION ENERGY": -0.0024351, # vcc 2579 "CCD CORRELATION ENERGY": -0.08113776652663, # vcc 2580 "CCD SINGLES ENERGY": 0.0, 2581 "CCD SAME-SPIN CORRELATION ENERGY": -0.00235010, # vcc 2582 "CCD TOTAL GRADIENT": np.array( # vcc 2583 [ 2584 [0.0, 0.0, 0.0064056106], 2585 [0.0, 0.0, -0.0062159539], 2586 [0.0, 0.0144496921, -0.0000948283], 2587 [0.0, -0.0144496921, -0.0000948283], 2588 ] 2589 ), 2590 "CCD TOTAL HESSIAN": np.array( # vcc 2591 [ 2592 [ 2593 1.21745460e-03, 2594 0.00000000e00, 2595 0.00000000e00, 2596 -1.67345390e-03, 2597 0.00000000e00, 2598 0.00000000e00, 2599 2.27999700e-04, 2600 0.00000000e00, 2601 0.00000000e00, 2602 2.27999700e-04, 2603 0.00000000e00, 2604 0.00000000e00, 2605 ], 2606 [ 2607 0.00000000e00, 2608 1.18297710e-03, 2609 0.00000000e00, 2610 0.00000000e00, 2611 -1.56709910e-03, 2612 0.00000000e00, 2613 0.00000000e00, 2614 1.92061000e-04, 2615 4.57116300e-04, 2616 0.00000000e00, 2617 1.92061000e-04, 2618 -4.57116300e-04, 2619 ], 2620 [ 2621 0.00000000e00, 2622 0.00000000e00, 2623 2.08191655e-01, 2624 0.00000000e00, 2625 0.00000000e00, 2626 -2.06455377e-01, 2627 0.00000000e00, 2628 1.17641080e-03, 2629 -8.68139000e-04, 2630 0.00000000e00, 2631 -1.17641080e-03, 2632 -8.68139000e-04, 2633 ], 2634 [ 2635 -1.67345390e-03, 2636 0.00000000e00, 2637 0.00000000e00, 2638 1.96873420e-03, 2639 0.00000000e00, 2640 0.00000000e00, 2641 -1.47647400e-04, 2642 0.00000000e00, 2643 0.00000000e00, 2644 -1.47647400e-04, 2645 0.00000000e00, 2646 0.00000000e00, 2647 ], 2648 [ 2649 0.00000000e00, 2650 -1.56709910e-03, 2651 0.00000000e00, 2652 0.00000000e00, 2653 1.90289150e-03, 2654 0.00000000e00, 2655 0.00000000e00, 2656 -1.67896600e-04, 2657 4.83546000e-05, 2658 0.00000000e00, 2659 -1.67896600e-04, 2660 -4.83546000e-05, 2661 ], 2662 [ 2663 0.00000000e00, 2664 0.00000000e00, 2665 -2.06455377e-01, 2666 0.00000000e00, 2667 0.00000000e00, 2668 2.06585356e-01, 2669 0.00000000e00, 2670 1.26821500e-04, 2671 -6.49859000e-05, 2672 0.00000000e00, 2673 -1.26821500e-04, 2674 -6.49859000e-05, 2675 ], 2676 [ 2677 2.27999700e-04, 2678 0.00000000e00, 2679 0.00000000e00, 2680 -1.47647400e-04, 2681 0.00000000e00, 2682 0.00000000e00, 2683 -1.03317422e-02, 2684 0.00000000e00, 2685 0.00000000e00, 2686 1.02513900e-02, 2687 0.00000000e00, 2688 0.00000000e00, 2689 ], 2690 [ 2691 0.00000000e00, 2692 1.92061000e-04, 2693 1.17641080e-03, 2694 0.00000000e00, 2695 -1.67896600e-04, 2696 1.26821500e-04, 2697 0.00000000e00, 2698 4.08407145e-01, 2699 -9.04348400e-04, 2700 0.00000000e00, 2701 -4.08431309e-01, 2702 -3.98877500e-04, 2703 ], 2704 [ 2705 0.00000000e00, 2706 4.57116300e-04, 2707 -8.68139000e-04, 2708 0.00000000e00, 2709 4.83546000e-05, 2710 -6.49859000e-05, 2711 0.00000000e00, 2712 -9.04348400e-04, 2713 -7.77410400e-03, 2714 0.00000000e00, 2715 3.98877500e-04, 2716 8.70722880e-03, 2717 ], 2718 [ 2719 2.27999700e-04, 2720 0.00000000e00, 2721 0.00000000e00, 2722 -1.47647400e-04, 2723 0.00000000e00, 2724 0.00000000e00, 2725 1.02513900e-02, 2726 0.00000000e00, 2727 0.00000000e00, 2728 -1.03317422e-02, 2729 0.00000000e00, 2730 0.00000000e00, 2731 ], 2732 [ 2733 0.00000000e00, 2734 1.92061000e-04, 2735 -1.17641080e-03, 2736 0.00000000e00, 2737 -1.67896600e-04, 2738 -1.26821500e-04, 2739 0.00000000e00, 2740 -4.08431309e-01, 2741 3.98877500e-04, 2742 0.00000000e00, 2743 4.08407145e-01, 2744 9.04348400e-04, 2745 ], 2746 [ 2747 0.00000000e00, 2748 -4.57116300e-04, 2749 -8.68139000e-04, 2750 0.00000000e00, 2751 -4.83546000e-05, 2752 -6.49859000e-05, 2753 0.00000000e00, 2754 -3.98877500e-04, 2755 8.70722880e-03, 2756 0.00000000e00, 2757 9.04348400e-04, 2758 -7.77410400e-03, 2759 ], 2760 ] 2761 ), 2762 "CCSD CORRELATION ENERGY": -0.08217287869, 2763 "CCSD SINGLES ENERGY": 0.0, 2764 "CCSD SAME-SPIN CORRELATION ENERGY": -0.002377557359, 2765 "CCSD TOTAL GRADIENT": np.array( 2766 [ 2767 0.0, 2768 0.0, 2769 0.005209606766, 2770 0.0, 2771 0.0, 2772 -0.005071403517, 2773 0.0, 2774 0.014880198292, 2775 -0.000069101625, 2776 0.0, 2777 -0.014880198292, 2778 -0.000069101625, 2779 ] 2780 ).reshape((-1, 3)), 2781 "CCSD TOTAL HESSIAN": np.array( # vcc 2782 [ 2783 [ 2784 7.74047000e-04, 2785 0.00000000e00, 2786 0.00000000e00, 2787 -1.20954470e-03, 2788 0.00000000e00, 2789 0.00000000e00, 2790 2.17748900e-04, 2791 0.00000000e00, 2792 0.00000000e00, 2793 2.17748900e-04, 2794 0.00000000e00, 2795 0.00000000e00, 2796 ], 2797 [ 2798 0.00000000e00, 2799 7.31670700e-04, 2800 0.00000000e00, 2801 0.00000000e00, 2802 -1.10104560e-03, 2803 0.00000000e00, 2804 0.00000000e00, 2805 1.84687400e-04, 2806 4.38316100e-04, 2807 0.00000000e00, 2808 1.84687400e-04, 2809 -4.38316100e-04, 2810 ], 2811 [ 2812 0.00000000e00, 2813 0.00000000e00, 2814 2.06125475e-01, 2815 0.00000000e00, 2816 0.00000000e00, 2817 -2.04450486e-01, 2818 0.00000000e00, 2819 1.15794910e-03, 2820 -8.37494800e-04, 2821 0.00000000e00, 2822 -1.15794910e-03, 2823 -8.37494800e-04, 2824 ], 2825 [ 2826 -1.20954470e-03, 2827 0.00000000e00, 2828 0.00000000e00, 2829 1.49705710e-03, 2830 0.00000000e00, 2831 0.00000000e00, 2832 -1.43756200e-04, 2833 0.00000000e00, 2834 0.00000000e00, 2835 -1.43756200e-04, 2836 0.00000000e00, 2837 0.00000000e00, 2838 ], 2839 [ 2840 0.00000000e00, 2841 -1.10104560e-03, 2842 0.00000000e00, 2843 0.00000000e00, 2844 1.43042210e-03, 2845 0.00000000e00, 2846 0.00000000e00, 2847 -1.64688300e-04, 2848 5.23087000e-05, 2849 0.00000000e00, 2850 -1.64688300e-04, 2851 -5.23087000e-05, 2852 ], 2853 [ 2854 0.00000000e00, 2855 0.00000000e00, 2856 -2.04450486e-01, 2857 0.00000000e00, 2858 0.00000000e00, 2859 2.04563594e-01, 2860 0.00000000e00, 2861 1.62442000e-04, 2862 -5.65541000e-05, 2863 0.00000000e00, 2864 -1.62442000e-04, 2865 -5.65541000e-05, 2866 ], 2867 [ 2868 2.17748900e-04, 2869 0.00000000e00, 2870 0.00000000e00, 2871 -1.43756200e-04, 2872 0.00000000e00, 2873 0.00000000e00, 2874 -1.06352124e-02, 2875 0.00000000e00, 2876 0.00000000e00, 2877 1.05612197e-02, 2878 0.00000000e00, 2879 0.00000000e00, 2880 ], 2881 [ 2882 0.00000000e00, 2883 1.84687400e-04, 2884 1.15794910e-03, 2885 0.00000000e00, 2886 -1.64688300e-04, 2887 1.62442000e-04, 2888 0.00000000e00, 2889 4.07393462e-01, 2890 -9.05508000e-04, 2891 0.00000000e00, 2892 -4.07413462e-01, 2893 -4.14883200e-04, 2894 ], 2895 [ 2896 0.00000000e00, 2897 4.38316100e-04, 2898 -8.37494800e-04, 2899 0.00000000e00, 2900 5.23087000e-05, 2901 -5.65541000e-05, 2902 0.00000000e00, 2903 -9.05508000e-04, 2904 -8.15157550e-03, 2905 0.00000000e00, 2906 4.14883200e-04, 2907 9.04562440e-03, 2908 ], 2909 [ 2910 2.17748900e-04, 2911 0.00000000e00, 2912 0.00000000e00, 2913 -1.43756200e-04, 2914 0.00000000e00, 2915 0.00000000e00, 2916 1.05612197e-02, 2917 0.00000000e00, 2918 0.00000000e00, 2919 -1.06352124e-02, 2920 0.00000000e00, 2921 0.00000000e00, 2922 ], 2923 [ 2924 0.00000000e00, 2925 1.84687400e-04, 2926 -1.15794910e-03, 2927 0.00000000e00, 2928 -1.64688300e-04, 2929 -1.62442000e-04, 2930 0.00000000e00, 2931 -4.07413462e-01, 2932 4.14883200e-04, 2933 0.00000000e00, 2934 4.07393462e-01, 2935 9.05508000e-04, 2936 ], 2937 [ 2938 0.00000000e00, 2939 -4.38316100e-04, 2940 -8.37494800e-04, 2941 0.00000000e00, 2942 -5.23087000e-05, 2943 -5.65541000e-05, 2944 0.00000000e00, 2945 -4.14883200e-04, 2946 9.04562440e-03, 2947 0.00000000e00, 2948 9.05508000e-04, 2949 -8.15157550e-03, 2950 ], 2951 ] 2952 ), 2953 "T(CCSD) CORRECTION ENERGY": -0.000630302926, # vcc 2954 "(T) CORRECTION ENERGY": -0.00062614, 2955 "CCSD(T) TOTAL GRADIENT": np.array( # vcc fd 2956 [ 2957 [0.00000000000000, 0.00000000000000, 0.00469857108970], 2958 [0.00000000000000, 0.00000000000000, -0.00464327797336], 2959 [0.00000000000000, 0.01496002471717, -0.00002764655817], 2960 [0.00000000000000, -0.01496002471717, -0.00002764655817], 2961 ] 2962 ), 2963 "CCSD(T) TOTAL HESSIAN": np.array( # vcc fd 2964 [ 2965 [ 2966 0.000605645748, 2967 0.0, 2968 0.0, 2969 -0.001025922218, 2970 0.0, 2971 0.0, 2972 0.000210138235, 2973 0.0, 2974 0.0, 2975 0.000210138235, 2976 0.0, 2977 0.0, 2978 ], 2979 [ 2980 0.0, 2981 0.000566396166, 2982 0.0, 2983 0.0, 2984 -0.000920471148, 2985 0.0, 2986 0.0, 2987 0.000177037491, 2988 0.000434687941, 2989 0.0, 2990 0.000177037491, 2991 -0.000434687941, 2992 ], 2993 [ 2994 0.0, 2995 0.0, 2996 0.205974349398, 2997 0.0, 2998 0.0, 2999 -0.20443915744, 3000 0.0, 3001 0.001282151675, 3002 -0.000767595979, 3003 0.0, 3004 -0.001282151675, 3005 -0.000767595979, 3006 ], 3007 [ 3008 -0.001025922218, 3009 0.0, 3010 0.0, 3011 0.001313504777, 3012 0.0, 3013 0.0, 3014 -0.000143791279, 3015 0.0, 3016 0.0, 3017 -0.000143791279, 3018 0.0, 3019 0.0, 3020 ], 3021 [ 3022 0.0, 3023 -0.000920471148, 3024 0.0, 3025 0.0, 3026 0.001248510511, 3027 0.0, 3028 0.0, 3029 -0.000164019682, 3030 0.000048912565, 3031 0.0, 3032 -0.000164019682, 3033 -0.000048912565, 3034 ], 3035 [ 3036 0.0, 3037 0.0, 3038 -0.20443915744, 3039 0.0, 3040 0.0, 3041 0.204583205785, 3042 0.0, 3043 0.000137691376, 3044 -0.000072024172, 3045 0.0, 3046 -0.000137691376, 3047 -0.000072024172, 3048 ], 3049 [ 3050 0.000210138235, 3051 0.0, 3052 0.0, 3053 -0.000143791279, 3054 0.0, 3055 0.0, 3056 -0.010688228885, 3057 0.0, 3058 0.0, 3059 0.01062188193, 3060 0.0, 3061 0.0, 3062 ], 3063 [ 3064 0.0, 3065 0.000177037491, 3066 0.001282151675, 3067 0.0, 3068 -0.000164019682, 3069 0.000137691376, 3070 0.0, 3071 0.407323404956, 3072 -0.000951721779, 3073 0.0, 3074 -0.407336422766, 3075 -0.000468121273, 3076 ], 3077 [ 3078 0.0, 3079 0.000434687941, 3080 -0.000767595979, 3081 0.0, 3082 0.000048912565, 3083 -0.000072024172, 3084 0.0, 3085 -0.000951721779, 3086 -0.008268538433, 3087 0.0, 3088 0.000468121273, 3089 0.009108158584, 3090 ], 3091 [ 3092 0.000210138235, 3093 0.0, 3094 0.0, 3095 -0.000143791279, 3096 0.0, 3097 0.0, 3098 0.01062188193, 3099 0.0, 3100 0.0, 3101 -0.010688228885, 3102 0.0, 3103 0.0, 3104 ], 3105 [ 3106 0.0, 3107 0.000177037491, 3108 -0.001282151675, 3109 0.0, 3110 -0.000164019682, 3111 -0.000137691376, 3112 0.0, 3113 -0.407336422766, 3114 0.000468121273, 3115 0.0, 3116 0.407323404956, 3117 0.000951721779, 3118 ], 3119 [ 3120 0.0, 3121 -0.000434687941, 3122 -0.000767595979, 3123 0.0, 3124 -0.000048912565, 3125 -0.000072024172, 3126 0.0, 3127 -0.000468121273, 3128 0.009108158584, 3129 0.0, 3130 0.000951721779, 3131 -0.008268538433, 3132 ], 3133 ] 3134 ), 3135 "CCSDT-1A CORRELATION ENERGY": -0.082798380297, # ecc 3136 "CCSDT-1B CORRELATION ENERGY": -0.082796300732, # ecc 3137 "CCSDT-2 CORRELATION ENERGY": -0.082795702684, # ecc 3138 "CCSDT-3 CORRELATION ENERGY": -0.08280038799307, # vcc 3139 "CCSDT CORRELATION ENERGY": -0.08311156413461, # vcc 3140 "OLCCD REFERENCE CORRECTION ENERGY": 0.0014842084, # p4n 3141 "OLCCD CORRELATION ENERGY": -0.0847413506, # p4n 3142 "OLCCD SAME-SPIN CORRELATION ENERGY": -0.0024486744, # occ 3143 "PBE TOTAL ENERGY": -26.04681636799003, # psi 99,590 3144 "PBE TOTAL GRADIENT": np.array( # psi 99,590 3145 [ 3146 [-0.000000000000, -0.000000000000, -0.002915908298], 3147 [0.000000000000, 0.000000000000, -0.000179663088], 3148 [-0.000000000000, 0.026137498638, 0.001547791345], 3149 [0.000000000000, -0.026137498638, 0.001547791345], 3150 ] 3151 ), 3152 "B3LYP TOTAL ENERGY": -26.1140057832643038, # psi 99,590 3153 "B3LYP TOTAL GRADIENT": np.array( # psi 99,590 3154 [ 3155 [1.97215226e-31, 0.00000000e00, 3.32365409e-03], 3156 [0.00000000e00, -1.05926147e-32, -5.83320285e-03], 3157 [-5.87137508e-19, 1.91773664e-02, 1.25496529e-03], 3158 [5.87137508e-19, -1.91773664e-02, 1.25496529e-03], 3159 ] 3160 ), 3161 "B3LYP5 TOTAL ENERGY": -26.0893142594464784, # psi 99,590 3162 "B3LYP5 TOTAL GRADIENT": np.array( # psi 99,590 3163 [ 3164 [0.00000000e00, 9.86076132e-31, 3.05278616e-03], 3165 [1.23259516e-32, 0.00000000e00, -5.57401307e-03], 3166 [-5.95843028e-19, 1.94617102e-02, 1.26080391e-03], 3167 [5.95843028e-19, -1.94617102e-02, 1.26080391e-03], 3168 ] 3169 ), 3170 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 3171 # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), 3172 }, 3173 }, 3174 { 3175 "meta": { 3176 "system": "nh2", 3177 "basis": "aug-cc-pvdz", 3178 "scf_type": "pk", 3179 "reference": "uhf", 3180 "fcae": "ae", 3181 "corl_type": "conv", 3182 }, 3183 "data": { 3184 "HF TOTAL ENERGY": _scf_nh2_adz_pk_uhf, 3185 "HF TOTAL GRADIENT": _grad_scf_nh2_adz_pk_uhf, 3186 "HF TOTAL HESSIAN": _hess_scf_nh2_adz_pk_uhf, 3187 "MP2 CORRELATION ENERGY": -0.15485993330517828, 3188 "MP2 SINGLES ENERGY": 0.0, 3189 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03520162545964887, 3190 "MP2 TOTAL GRADIENT": np.array( 3191 [ 3192 0.0, 3193 0.0, 3194 0.025490652204, 3195 0.0, 3196 0.013491755791, 3197 -0.012745326102, 3198 0.0, 3199 -0.013491755791, 3200 -0.012745326102, 3201 ] 3202 ).reshape((-1, 3)), 3203 "MP2 TOTAL HESSIAN": np.array( # cfour 3204 [ 3205 [-0.02198237, 0.0, 0.0, 0.01099118, 0.0, 0.0, 0.01099118, 0.0, 0.0], 3206 [0.0, 0.62517441, 0.0, 0.0, -0.31258721, 0.24829043, 0.0, -0.31258721, -0.24829043], 3207 [0.0, 0.0, 0.39893991, 0.0, 0.19093143, -0.19946995, 0.0, -0.19093143, -0.19946995], 3208 [0.01099118, 0.0, 0.0, -0.00995947, 0.0, 0.0, -0.00103171, 0.0, 0.0], 3209 [0.0, -0.31258721, 0.19093143, 0.0, 0.33968697, -0.21961093, 0.0, -0.02709976, 0.0286795], 3210 [0.0, 0.24829043, -0.19946995, 0.0, -0.21961093, 0.19053107, 0.0, -0.0286795, 0.00893888], 3211 [0.01099118, 0.0, 0.0, -0.00103171, 0.0, 0.0, -0.00995947, 0.0, 0.0], 3212 [0.0, -0.31258721, -0.19093143, 0.0, -0.02709976, -0.0286795, 0.0, 0.33968697, 0.21961093], 3213 [0.0, -0.24829043, -0.19946995, 0.0, 0.0286795, 0.00893888, 0.0, 0.21961093, 0.19053107], 3214 ] 3215 ), 3216 "MP3 CORRELATION ENERGY": -0.17091690, # occ 3217 "MP3 SINGLES ENERGY": 0.0, 3218 "MP3 SAME-SPIN CORRELATION ENERGY": -0.03533349, # occ 3219 "MP3 TOTAL GRADIENT": np.array( 3220 [0.0, 0.0, 0.027091204409, 0.0, 0.014414444742, -0.013545602205, 0.0, -0.014414444742, -0.013545602205] 3221 ).reshape((-1, 3)), 3222 "MP4(SDQ) CORRELATION ENERGY": -0.17311842, # vcc only 3223 "MP4(T) CORRECTION ENERGY": -0.003268429219, # vcc only 3224 "CISD CORRELATION ENERGY": -0.16787805277043, # vcc 3225 "QCISD CORRELATION ENERGY": -0.17409647936869, # vcc 3226 "QCISD(T) CORRECTION ENERGY": -0.00371845, # vcc only 3227 "LCCD CORRELATION ENERGY": -0.1770086091, # p4n 3228 "LCCD SINGLES ENERGY": 0.0, 3229 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0341268118, # occ 3230 "LCCD TOTAL GRADIENT": np.array( 3231 [0.0, 0.0, 0.030699807076, 0.0, 0.016626789229, -0.015349903538, 0.0, -0.016626789229, -0.015349903538] 3232 ).reshape((-1, 3)), 3233 "LCCSD CORRELATION ENERGY": -0.1786081472, # p4n 3234 "LCCSD SINGLES ENERGY": 0.0, 3235 "LCCSD SAME-SPIN CORRELATION ENERGY": -0.0344530, # vcc 3236 "CCD CORRELATION ENERGY": -0.17274172367784, # vcc 3237 "CCD SINGLES ENERGY": 0.0, 3238 "CCD SAME-SPIN CORRELATION ENERGY": -0.0337442, # vcc 3239 "CCD TOTAL GRADIENT": np.array( 3240 [[0.0, 0.0, 0.02815376], [0.0, 0.01520857, -0.01407688], [0.0, -0.01520857, -0.01407688]] 3241 ), # fcc findif in psi 3242 "CCD TOTAL HESSIAN": np.array( # vcc 3243 [ 3244 [-0.02427911, 0.0, 0.0, 0.01213956, 0.0, 0.0, 0.01213956, 0.0, 0.0], 3245 [0.0, 0.61891369, 0.0, 0.0, -0.30945684, 0.2467696, 0.0, -0.30945684, -0.2467696], 3246 [0.0, 0.0, 0.39863476, 0.0, 0.19000027, -0.19931738, 0.0, -0.19000027, -0.19931738], 3247 [0.01213956, 0.0, 0.0, -0.01110176, 0.0, 0.0, -0.0010378, 0.0, 0.0], 3248 [0.0, -0.30945684, 0.19000027, 0.0, 0.3374568, -0.21838493, 0.0, -0.02799995, 0.02838466], 3249 [0.0, 0.2467696, -0.19931738, 0.0, -0.21838493, 0.18930325, 0.0, -0.02838466, 0.01001413], 3250 [0.01213956, 0.0, 0.0, -0.0010378, 0.0, 0.0, -0.01110176, 0.0, 0.0], 3251 [0.0, -0.30945684, -0.19000027, 0.0, -0.02799995, -0.02838466, 0.0, 0.3374568, 0.21838493], 3252 [0.0, -0.2467696, -0.19931738, 0.0, 0.02838466, 0.01001413, 0.0, 0.21838493, 0.18930325], 3253 ] 3254 ), 3255 "CCSD CORRELATION ENERGY": -0.17387203707017695, 3256 "CCSD SINGLES ENERGY": 0.0, 3257 "CCSD SAME-SPIN CORRELATION ENERGY": -0.033935818857082, 3258 "CCSD TOTAL GRADIENT": np.array( 3259 [ 3260 0.0, 3261 0.0, 3262 0.029278727285, 3263 0.0, 3264 0.015813927533, 3265 -0.014639363642, 3266 0.0, 3267 -0.015813927533, 3268 -0.014639363642, 3269 ] 3270 ).reshape((-1, 3)), 3271 "CCSD TOTAL HESSIAN": np.array( # vcc 3272 [ 3273 [-0.02524909, 0.0, 0.0, 0.01262454, 0.0, 0.0, 0.01262454, 0.0, 0.0], 3274 [0.0, 0.61582469, 0.0, 0.0, -0.30791234, 0.2459566, 0.0, -0.30791234, -0.2459566], 3275 [0.0, 0.0, 0.39625423, 0.0, 0.18929354, -0.19812712, 0.0, -0.18929354, -0.19812712], 3276 [0.01262454, 0.0, 0.0, -0.01154446, 0.0, 0.0, -0.00108008, 0.0, 0.0], 3277 [0.0, -0.30791234, 0.18929354, 0.0, 0.3360106, -0.21762507, 0.0, -0.02809826, 0.02833153], 3278 [0.0, 0.2459566, -0.19812712, 0.0, -0.21762507, 0.18819594, 0.0, -0.02833153, 0.00993118], 3279 [0.01262454, 0.0, 0.0, -0.00108008, 0.0, 0.0, -0.01154446, 0.0, 0.0], 3280 [0.0, -0.30791234, -0.18929354, 0.0, -0.02809826, -0.02833153, 0.0, 0.3360106, 0.21762507], 3281 [0.0, -0.2459566, -0.19812712, 0.0, 0.02833153, 0.00993118, 0.0, 0.21762507, 0.18819594], 3282 ] 3283 ), 3284 "T(CCSD) CORRECTION ENERGY": -0.003990106867, # vcc 3285 "(T) CORRECTION ENERGY": -0.00384378, 3286 "CCSD(T) TOTAL GRADIENT": np.array( # vcc fd 3287 [ 3288 [0.00000000000000, 0.00000000000000, 0.03116000949177], 3289 [0.00000000000000, 0.01681030698770, -0.01558000474588], 3290 [0.00000000000000, -0.01681030698770, -0.01558000474588], 3291 ] 3292 ), 3293 "CCSD(T) TOTAL HESSIAN": np.array( # vcc fd 3294 [ 3295 [-0.026871482612, 0.0, 0.0, 0.013435741306, 0.0, 0.0, 0.013435741306, 0.0, 0.0], 3296 [ 3297 0.0, 3298 0.614216172202, 3299 0.0, 3300 0.0, 3301 -0.307108086101, 3302 0.245961925921, 3303 0.0, 3304 -0.307108086101, 3305 -0.245961925921, 3306 ], 3307 [ 3308 0.0, 3309 0.0, 3310 0.39318444945, 3311 0.0, 3312 0.189186035018, 3313 -0.196592224725, 3314 0.0, 3315 -0.189186035018, 3316 -0.196592224725, 3317 ], 3318 [0.013435741306, 0.0, 0.0, -0.012279754441, 0.0, 0.0, -0.001155986865, 0.0, 0.0], 3319 [ 3320 0.0, 3321 -0.307108086101, 3322 0.189186035018, 3323 0.0, 3324 0.334882090526, 3325 -0.217573980469, 3326 0.0, 3327 -0.027774004425, 3328 0.028387945452, 3329 ], 3330 [ 3331 0.0, 3332 0.245961925921, 3333 -0.196592224725, 3334 0.0, 3335 -0.217573980469, 3336 0.18710085378, 3337 0.0, 3338 -0.028387945452, 3339 0.009491370945, 3340 ], 3341 [0.013435741306, 0.0, 0.0, -0.001155986865, 0.0, 0.0, -0.012279754441, 0.0, 0.0], 3342 [ 3343 0.0, 3344 -0.307108086101, 3345 -0.189186035018, 3346 0.0, 3347 -0.027774004425, 3348 -0.028387945452, 3349 0.0, 3350 0.334882090526, 3351 0.217573980469, 3352 ], 3353 [ 3354 0.0, 3355 -0.245961925921, 3356 -0.196592224725, 3357 0.0, 3358 0.028387945452, 3359 0.009491370945, 3360 0.0, 3361 0.217573980469, 3362 0.18710085378, 3363 ], 3364 ] 3365 ), 3366 "A-(T) CORRECTION ENERGY": -0.00376395919, # mrcc 3367 "CCSDT-1A CORRELATION ENERGY": -0.17782828147829832, # mrcc 3368 "CCSDT-1A TOTAL GRADIENT": np.array( # mrcc 3369 [[0.0, 0.0, 0.0311852], [0.0, 0.01683584, -0.0155926], [0.0, -0.01683584, -0.0155926]] 3370 ), 3371 "CCSDT-1B CORRELATION ENERGY": -0.17782563826176556, # mrcc 3372 "CCSDT-1B TOTAL GRADIENT": np.array( # mrcc 3373 [[0.0, 0.0, 0.03117878], [0.0, 0.01683259, -0.01558939], [0.0, -0.01683259, -0.01558939]] 3374 ), 3375 "CCSDT-2 CORRELATION ENERGY": -0.177555974326, # ecc 3376 "CCSDT-3 CORRELATION ENERGY": -0.17757120863770837, # mrcc 3377 "CCSDT-3 TOTAL GRADIENT": np.array( # mrcc 3378 [[0.0, 0.0, 0.03102835], [0.0, 0.01674637, -0.01551417], [0.0, -0.01674637, -0.01551417]] 3379 ), 3380 "CCSDT CORRELATION ENERGY": -0.17817199774450, # vcc 3381 "OLCCD REFERENCE CORRECTION ENERGY": 0.0011118724, # p4n 3382 "OLCCD CORRELATION ENERGY": -0.1781057943, # p4n 3383 "OLCCD SAME-SPIN CORRELATION ENERGY": -0.0344689234, # occ 3384 "PBE TOTAL ENERGY": -55.81473169701641, # psi 99,590 3385 "PBE TOTAL GRADIENT": np.array( # psi 99,590 3386 [ 3387 [-0.000000000000, 0.000000000000, 0.035829930902], 3388 [-0.000000000000, 0.019748673246, -0.017915051582], 3389 [0.000000000000, -0.019748673246, -0.017915051582], 3390 ] 3391 ), 3392 "B3LYP TOTAL ENERGY": -55.8900885216505259, # psi 99,590 3393 "B3LYP TOTAL GRADIENT": np.array( # psi 99,590 3394 [ 3395 [0.00000000e00, 5.91645679e-31, 2.68092690e-02], 3396 [-4.57342645e-19, 1.49379444e-02, -1.34046506e-02], 3397 [4.57342645e-19, -1.49379444e-02, -1.34046506e-02], 3398 ] 3399 ), 3400 "B3LYP5 TOTAL ENERGY": -55.8573454463695782, # psi 99,590 3401 "B3LYP5 TOTAL GRADIENT": np.array( # psi 99,590 3402 [ 3403 [0.00000000e00, 1.97215226e-30, 2.70819655e-02], 3404 [-4.63472198e-19, 1.51381508e-02, -1.35409990e-02], 3405 [4.63472198e-19, -1.51381508e-02, -1.35409990e-02], 3406 ] 3407 ), 3408 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 3409 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 3410 }, 3411 }, 3412 { 3413 "meta": { 3414 "system": "nh2", 3415 "basis": "cfour-qz2p", 3416 "scf_type": "pk", 3417 "reference": "uhf", 3418 "fcae": "ae", 3419 "corl_type": "conv", 3420 }, 3421 "data": { 3422 "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_uhf, 3423 "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_pk_uhf, 3424 "HF TOTAL HESSIAN": _hess_scf_nh2_qz2p_pk_uhf, 3425 "MP2 CORRELATION ENERGY": -0.195530391293, 3426 "MP2 SINGLES ENERGY": 0.0, 3427 "MP2 SAME-SPIN CORRELATION ENERGY": -0.04161633, 3428 "MP2 TOTAL GRADIENT": np.array( 3429 [ 3430 0.0, 3431 0.0, 3432 0.013731673196, 3433 0.0, 3434 0.005352105826, 3435 -0.006865836598, 3436 0.0, 3437 -0.005352105826, 3438 -0.006865836598, 3439 ] 3440 ).reshape((-1, 3)), 3441 "MP2 TOTAL HESSIAN": np.array( # cfour 3442 [ 3443 [-0.01184178, 0.0, 0.0, 0.00592089, 0.0, 0.0, 0.00592089, 0.0, 0.0], 3444 [0.0, 0.59647691, 0.0, 0.0, -0.29823846, 0.23338967, 0.0, -0.29823846, -0.23338967], 3445 [0.0, 0.0, 0.38876074, 0.0, 0.17693874, -0.19438037, 0.0, -0.17693874, -0.19438037], 3446 [0.00592089, 0.0, 0.0, -0.00473124, 0.0, 0.0, -0.00118965, 0.0, 0.0], 3447 [0.0, -0.29823846, 0.17693874, 0.0, 0.32637561, -0.20516421, 0.0, -0.02813715, 0.02822547], 3448 [0.0, 0.23338967, -0.19438037, 0.0, -0.20516421, 0.18496249, 0.0, -0.02822547, 0.00941788], 3449 [0.00592089, 0.0, 0.0, -0.00118965, 0.0, 0.0, -0.00473124, 0.0, 0.0], 3450 [0.0, -0.29823846, -0.17693874, 0.0, -0.02813715, -0.02822547, 0.0, 0.32637561, 0.20516421], 3451 [0.0, -0.23338967, -0.19438037, 0.0, 0.02822547, 0.00941788, 0.0, 0.20516421, 0.18496249], 3452 ] 3453 ), 3454 "MP3 CORRELATION ENERGY": -0.21084677, # occ 3455 "MP3 SINGLES ENERGY": 0.0, 3456 "MP3 SAME-SPIN CORRELATION ENERGY": -0.04130360, # occ 3457 "MP3 TOTAL GRADIENT": np.array( 3458 [0.0, 0.0, 0.014436297067, 0.0, 0.005622513341, -0.007218148534, 0.0, -0.005622513341, -0.007218148534] 3459 ).reshape((-1, 3)), 3460 "MP4(SDQ) CORRELATION ENERGY": -0.21275859, # vcc only 3461 "MP4(T) CORRECTION ENERGY": -0.004646780601, # vcc only 3462 "CISD CORRELATION ENERGY": -0.20576009250440, # vcc 3463 "QCISD CORRELATION ENERGY": -0.21351003301667, # vcc 3464 "QCISD(T) CORRECTION ENERGY": -0.00505349, # vcc only 3465 "LCCD CORRELATION ENERGY": -0.2167878305, # p4n 3466 "LCCD SINGLES ENERGY": 0.0, 3467 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0401306050, # occ 3468 "LCCD TOTAL GRADIENT": np.array( 3469 [0.0, 0.0, 0.018147039011, 0.0, 0.007823362162, -0.009073519505, 0.0, -0.007823362162, -0.009073519505] 3470 ).reshape((-1, 3)), 3471 "LCCSD CORRELATION ENERGY": -0.2185061347, # p4n 3472 "LCCSD SINGLES ENERGY": 0.0, 3473 "LCCSD SAME-SPIN CORRELATION ENERGY": -0.0404661, # vcc 3474 "CCD CORRELATION ENERGY": -0.2119966470870, # vcc 3475 "CCD SINGLES ENERGY": 0.0, 3476 "CCD SAME-SPIN CORRELATION ENERGY": -0.0396775, # vcc 3477 "CCD TOTAL GRADIENT": np.array( # vcc 3478 [[0.0, 0.0, 0.015575676], [0.0, 0.0064826668, -0.007787838], [0.0, -0.0064826668, -0.007787838]] 3479 ), 3480 "CCD TOTAL HESSIAN": np.array( # vcc 3481 [ 3482 [-0.01343195, 0.0, 0.0, 0.00671598, 0.0, 0.0, 0.00671598, 0.0, 0.0], 3483 [0.0, 0.58883226, 0.0, 0.0, -0.29441613, 0.23106683, 0.0, -0.29441613, -0.23106683], 3484 [0.0, 0.0, 0.38825029, 0.0, 0.17519478, -0.19412514, 0.0, -0.17519478, -0.19412514], 3485 [0.00671598, 0.0, 0.0, -0.00550282, 0.0, 0.0, -0.00121316, 0.0, 0.0], 3486 [0.0, -0.29441613, 0.17519478, 0.0, 0.3235041, -0.20313082, 0.0, -0.02908797, 0.02793601], 3487 [0.0, 0.23106683, -0.19412514, 0.0, -0.20313082, 0.1835696, 0.0, -0.02793601, 0.01055554], 3488 [0.00671598, 0.0, 0.0, -0.00121316, 0.0, 0.0, -0.00550282, 0.0, 0.0], 3489 [0.0, -0.29441613, -0.17519478, 0.0, -0.02908797, -0.02793601, 0.0, 0.3235041, 0.20313082], 3490 [0.0, -0.23106683, -0.19412514, 0.0, 0.02793601, 0.01055554, 0.0, 0.20313082, 0.1835696], 3491 ] 3492 ), 3493 "CCSD CORRELATION ENERGY": -0.213298055172, 3494 "CCSD SINGLES ENERGY": 0.0, 3495 "CCSD SAME-SPIN CORRELATION ENERGY": -0.039907245914335, 3496 "CCSD TOTAL GRADIENT": np.array( 3497 [ 3498 0.0, 3499 0.0, 3500 0.016842165003, 3501 0.0, 3502 0.007150136873, 3503 -0.008421082502, 3504 0.0, 3505 -0.007150136873, 3506 -0.008421082502, 3507 ] 3508 ).reshape((-1, 3)), 3509 "CCSD TOTAL HESSIAN": np.array( # vcc 3510 [ 3511 [-0.01452417, 0.0, 0.0, 0.00726209, 0.0, 0.0, 0.00726209, 0.0, 0.0], 3512 [0.0, 0.58571417, 0.0, 0.0, -0.29285708, 0.23028954, 0.0, -0.29285708, -0.23028954], 3513 [0.0, 0.0, 0.38565345, 0.0, 0.17448698, -0.19282672, 0.0, -0.17448698, -0.19282672], 3514 [0.00726209, 0.0, 0.0, -0.00599674, 0.0, 0.0, -0.00126535, 0.0, 0.0], 3515 [0.0, -0.29285708, 0.17448698, 0.0, 0.32200974, -0.20238826, 0.0, -0.02915266, 0.02790128], 3516 [0.0, 0.23028954, -0.19282672, 0.0, -0.20238826, 0.18240136, 0.0, -0.02790128, 0.01042537], 3517 [0.00726209, 0.0, 0.0, -0.00126535, 0.0, 0.0, -0.00599674, 0.0, 0.0], 3518 [0.0, -0.29285708, -0.17448698, 0.0, -0.02915266, -0.02790128, 0.0, 0.32200974, 0.20238826], 3519 [0.0, -0.23028954, -0.19282672, 0.0, 0.02790128, 0.01042537, 0.0, 0.20238826, 0.18240136], 3520 ] 3521 ), 3522 "T(CCSD) CORRECTION ENERGY": -0.005298735528, # vcc 3523 "(T) CORRECTION ENERGY": -0.00516659, 3524 "CCSD(T) TOTAL GRADIENT": np.array( # vcc fd 3525 [ 3526 [0.00000000000000, 0.00000000000000, 0.01904285993124], 3527 [0.00000000000000, 0.00824911606964, -0.00952142996562], 3528 [0.00000000000000, -0.00824911606964, -0.00952142996562], 3529 ] 3530 ), 3531 "CCSD(T) TOTAL HESSIAN": np.array( # vcc fd 3532 [ 3533 [-0.01642193739, 0.0, 0.0, 0.008210968695, 0.0, 0.0, 0.008210968695, 0.0, 0.0], 3534 [ 3535 0.0, 3536 0.584003042573, 3537 0.0, 3538 0.0, 3539 -0.292001521287, 3540 0.230361256906, 3541 0.0, 3542 -0.292001521287, 3543 -0.230361256906, 3544 ], 3545 [ 3546 0.0, 3547 0.0, 3548 0.38222875445, 3549 0.0, 3550 0.174417714376, 3551 -0.191114377225, 3552 0.0, 3553 -0.174417714376, 3554 -0.191114377225, 3555 ], 3556 [0.008210968695, 0.0, 0.0, -0.006834745201, 0.0, 0.0, -0.001376223494, 0.0, 0.0], 3557 [ 3558 0.0, 3559 -0.292001521287, 3560 0.174417714376, 3561 0.0, 3562 0.320849017325, 3563 -0.202389485641, 3564 0.0, 3565 -0.028847496039, 3566 0.027971771265, 3567 ], 3568 [ 3569 0.0, 3570 0.230361256906, 3571 -0.191114377225, 3572 0.0, 3573 -0.202389485641, 3574 0.181208918903, 3575 0.0, 3576 -0.027971771265, 3577 0.009905458321, 3578 ], 3579 [0.008210968695, 0.0, 0.0, -0.001376223494, 0.0, 0.0, -0.006834745201, 0.0, 0.0], 3580 [ 3581 0.0, 3582 -0.292001521287, 3583 -0.174417714376, 3584 0.0, 3585 -0.028847496039, 3586 -0.027971771265, 3587 0.0, 3588 0.320849017325, 3589 0.202389485641, 3590 ], 3591 [ 3592 0.0, 3593 -0.230361256906, 3594 -0.191114377225, 3595 0.0, 3596 0.027971771265, 3597 0.009905458321, 3598 0.0, 3599 0.202389485641, 3600 0.181208918903, 3601 ], 3602 ] 3603 ), 3604 "CCSDT-1A CORRELATION ENERGY": -0.218598725534, # ecc 3605 "CCSDT-1B CORRELATION ENERGY": -0.218597572977, # ecc 3606 "CCSDT-2 CORRELATION ENERGY": -0.218253889761, # ecc 3607 "CCSDT-3 CORRELATION ENERGY": -0.21827269362849, # vcc 3608 "CCSDT CORRELATION ENERGY": -0.21884856037681, # vcc 3609 "OLCCD REFERENCE CORRECTION ENERGY": 0.0012856903, # p4n 3610 "OLCCD CORRELATION ENERGY": -0.2180560836, # p4n 3611 "OLCCD SAME-SPIN CORRELATION ENERGY": -0.0405122800, # occ 3612 "PBE TOTAL ENERGY": -55.83097248811423, # psi 99,590 3613 "PBE TOTAL GRADIENT": np.array( # psi 99,590 3614 [ 3615 [0.000000000000, 0.000000000000, 0.029614373344], 3616 [-0.000000000000, 0.015644026348, -0.014807315411], 3617 [0.000000000000, -0.015644026348, -0.014807315411], 3618 ] 3619 ), 3620 "B3LYP TOTAL ENERGY": -55.9072559501566744, # psi 99,590 3621 "B3LYP TOTAL GRADIENT": np.array( # psi 99,590 3622 [ 3623 [0.00000000e00, 3.15544362e-30, 1.99929859e-02], 3624 [-3.19390336e-19, 1.04320800e-02, -9.99655055e-03], 3625 [3.19390336e-19, -1.04320800e-02, -9.99655055e-03], 3626 ] 3627 ), 3628 "B3LYP5 TOTAL ENERGY": -55.8744982972056121, # psi 99,590 3629 "B3LYP5 TOTAL GRADIENT": np.array( # psi 99,590 3630 [ 3631 [-7.88860905e-31, 0.00000000e00, 2.02715602e-02], 3632 [-3.25473520e-19, 1.06307719e-02, -1.01358376e-02], 3633 [3.25473520e-19, -1.06307719e-02, -1.01358376e-02], 3634 ] 3635 ), 3636 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 3637 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 3638 }, 3639 }, 3640 { 3641 "meta": { 3642 "system": "bh3p", 3643 "basis": "cc-pvdz", 3644 "scf_type": "pk", 3645 "reference": "rohf", 3646 "fcae": "ae", 3647 "corl_type": "conv", 3648 }, 3649 "data": { 3650 "HF TOTAL ENERGY": _scf_bh3p_dz_pk_rohf, 3651 "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_pk_rohf, 3652 "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_pk_rohf, 3653 "MP2 CORRELATION ENERGY": -0.060478115157, 3654 "MP2 SINGLES ENERGY": -0.000694049865, 3655 "MP2 SAME-SPIN CORRELATION ENERGY": -0.002004909679, 3656 "MP2 TOTAL GRADIENT": np.array( 3657 [ 3658 # switches sign from unkn ref 3659 0.000000000000000, 3660 0.000000000000000, 3661 0.013594741747853, 3662 0.000000000000000, 3663 0.000000000000000, 3664 -0.013127629532095, 3665 0.000000000000000, 3666 0.010308255599051, 3667 -0.000233556107879, 3668 0.000000000000000, 3669 -0.010308255599051, 3670 -0.000233556107879, 3671 ] 3672 ).reshape((-1, 3)), 3673 "MP2 TOTAL HESSIAN": np.array( # vcc by psi fd 3674 [ 3675 [ 3676 3.87098460e-03, 3677 0.00000000e00, 3678 0.00000000e00, 3679 -4.45378253e-03, 3680 0.00000000e00, 3681 0.00000000e00, 3682 2.91398962e-04, 3683 0.00000000e00, 3684 0.00000000e00, 3685 2.91398962e-04, 3686 0.00000000e00, 3687 0.00000000e00, 3688 ], 3689 [ 3690 0.00000000e00, 3691 3.77896598e-03, 3692 0.00000000e00, 3693 0.00000000e00, 3694 -4.31078241e-03, 3695 0.00000000e00, 3696 0.00000000e00, 3697 2.65908217e-04, 3698 4.34462348e-04, 3699 0.00000000e00, 3700 2.65908217e-04, 3701 -4.34462348e-04, 3702 ], 3703 [ 3704 0.00000000e00, 3705 0.00000000e00, 3706 2.17564784e-01, 3707 0.00000000e00, 3708 0.00000000e00, 3709 -2.15517211e-01, 3710 0.00000000e00, 3711 1.14220963e-03, 3712 -1.02378661e-03, 3713 0.00000000e00, 3714 -1.14220963e-03, 3715 -1.02378661e-03, 3716 ], 3717 [ 3718 -4.45378253e-03, 3719 0.00000000e00, 3720 0.00000000e00, 3721 4.80247034e-03, 3722 0.00000000e00, 3723 0.00000000e00, 3724 -1.74343907e-04, 3725 0.00000000e00, 3726 0.00000000e00, 3727 -1.74343907e-04, 3728 0.00000000e00, 3729 0.00000000e00, 3730 ], 3731 [ 3732 0.00000000e00, 3733 -4.31078241e-03, 3734 0.00000000e00, 3735 0.00000000e00, 3736 4.71699407e-03, 3737 0.00000000e00, 3738 0.00000000e00, 3739 -2.03105828e-04, 3740 8.16927983e-05, 3741 0.00000000e00, 3742 -2.03105828e-04, 3743 -8.16927983e-05, 3744 ], 3745 [ 3746 0.00000000e00, 3747 0.00000000e00, 3748 -2.15517211e-01, 3749 0.00000000e00, 3750 0.00000000e00, 3751 2.15737900e-01, 3752 0.00000000e00, 3753 -4.73512607e-05, 3754 -1.10344685e-04, 3755 0.00000000e00, 3756 4.73512607e-05, 3757 -1.10344685e-04, 3758 ], 3759 [ 3760 2.91398962e-04, 3761 0.00000000e00, 3762 0.00000000e00, 3763 -1.74343907e-04, 3764 0.00000000e00, 3765 0.00000000e00, 3766 -7.40034143e-03, 3767 0.00000000e00, 3768 0.00000000e00, 3769 7.28328638e-03, 3770 0.00000000e00, 3771 0.00000000e00, 3772 ], 3773 [ 3774 0.00000000e00, 3775 2.65908217e-04, 3776 1.14220963e-03, 3777 0.00000000e00, 3778 -2.03105828e-04, 3779 -4.73512607e-05, 3780 0.00000000e00, 3781 4.11395088e-01, 3782 -8.05506756e-04, 3783 0.00000000e00, 3784 -4.11457890e-01, 3785 -2.89351610e-04, 3786 ], 3787 [ 3788 0.00000000e00, 3789 4.34462348e-04, 3790 -1.02378661e-03, 3791 0.00000000e00, 3792 8.16927983e-05, 3793 -1.10344685e-04, 3794 0.00000000e00, 3795 -8.05506756e-04, 3796 -4.62479868e-03, 3797 0.00000000e00, 3798 2.89351610e-04, 3799 5.75892997e-03, 3800 ], 3801 [ 3802 2.91398962e-04, 3803 0.00000000e00, 3804 0.00000000e00, 3805 -1.74343907e-04, 3806 0.00000000e00, 3807 0.00000000e00, 3808 7.28328638e-03, 3809 0.00000000e00, 3810 0.00000000e00, 3811 -7.40034143e-03, 3812 0.00000000e00, 3813 0.00000000e00, 3814 ], 3815 [ 3816 0.00000000e00, 3817 2.65908217e-04, 3818 -1.14220963e-03, 3819 0.00000000e00, 3820 -2.03105828e-04, 3821 4.73512607e-05, 3822 0.00000000e00, 3823 -4.11457890e-01, 3824 2.89351610e-04, 3825 0.00000000e00, 3826 4.11395088e-01, 3827 8.05506756e-04, 3828 ], 3829 [ 3830 0.00000000e00, 3831 -4.34462348e-04, 3832 -1.02378661e-03, 3833 0.00000000e00, 3834 -8.16927983e-05, 3835 -1.10344685e-04, 3836 0.00000000e00, 3837 -2.89351610e-04, 3838 5.75892997e-03, 3839 0.00000000e00, 3840 8.05506756e-04, 3841 -4.62479868e-03, 3842 ], 3843 ] 3844 ), 3845 "MP3 CORRELATION ENERGY": -0.075906990477, # cfour 3846 "MP3 SINGLES ENERGY": -0.000916783719, # cfour 3847 "MP3 TOTAL GRADIENT": np.array( # vcc by psi fd 3848 [ 3849 [0.0, 0.0, 0.010131197027], 3850 [0.0, 0.0, -0.009902977129], 3851 [0.0, 0.012728956474, -0.000114109949], 3852 [0.0, -0.012728956474, -0.000114109949], 3853 ] 3854 ), 3855 "MP4(SDQ) CORRELATION ENERGY": -0.08034256, # vcc only 3856 "MP4(T) CORRECTION ENERGY": -0.000301596734, # vcc only 3857 "CISD CORRELATION ENERGY": -0.08129169589155, # vcc 3858 # "CISD CORRELATION ENERGY": -0.08142433, # detci != vcc ??? 3859 "LCCD CORRELATION ENERGY": -0.0834094914, # p4n 3860 "LCCSD CORRELATION ENERGY": -0.0861427228, # p4n 3861 # "LCCSD CORRELATION ENERGY": -0.08620498, # vcc != p4n 3862 "CCD CORRELATION ENERGY": -0.08115920440309, # vcc nyi ??? 3863 "CCSD CORRELATION ENERGY": -0.08357160616, 3864 "CCSD SINGLES ENERGY": -0.0011743271, 3865 "CCSD SAME-SPIN CORRELATION ENERGY": -0.00244892164, 3866 "CCSD TOTAL GRADIENT": np.array( 3867 [ 3868 0.0, 3869 0.0, 3870 0.005568141758, 3871 0.0, 3872 0.0, 3873 -0.005430974166, 3874 0.0, 3875 0.014884143028, 3876 -0.000068583796, 3877 0.0, 3878 -0.014884143028, 3879 -0.000068583796, 3880 ] 3881 ).reshape((-1, 3)), 3882 "(T) CORRECTION ENERGY": -0.000713766189, 3883 "CCSD(T) TOTAL GRADIENT": np.array( # vcc fd 3884 [ 3885 [0.00000000000000, 0.00000000000000, 0.00481175567113], 3886 [0.00000000000000, 0.00000000000000, -0.00475864799255], 3887 [0.00000000000000, 0.01496337127168, -0.00002655383929], 3888 [0.00000000000000, -0.01496337127168, -0.00002655383929], 3889 ] 3890 ), 3891 "CCSDT CORRELATION ENERGY": -0.08463562959121, # vcc 3892 "OLCCD REFERENCE CORRECTION ENERGY": -0.0000399018, # p4n 3893 "OLCCD CORRELATION ENERGY": -0.0862654609, # p4n 3894 "OLCCD SAME-SPIN CORRELATION ENERGY": -0.0024486744, # occ 3895 "PBE TOTAL ENERGY": -26.046275584237, # nwc 99,590 3896 "PBE TOTAL GRADIENT": np.array( # nwc 99,590 3897 [ 3898 [7.84827311e-37, -2.13273843e-19, -1.92100000e-03], 3899 [4.63705881e-37, -1.26010313e-19, -1.13500000e-03], 3900 [-1.12670315e-35, 2.60500000e-02, 1.52800000e-03], 3901 [1.00184983e-35, -2.60500000e-02, 1.52800000e-03], 3902 ] 3903 ), 3904 "B3LYP TOTAL ENERGY": -26.113222717203, # nwc 99,590 3905 "B3LYP TOTAL GRADIENT": np.array( # nwc 99,590 3906 [ 3907 [-1.96104690e-36, 5.32907052e-19, 4.80000000e-03], 3908 [2.94483876e-36, -8.00248756e-19, -7.20800000e-03], 3909 [-8.25273903e-36, 1.89960000e-02, 1.20400000e-03], 3910 [7.26894717e-36, -1.89960000e-02, 1.20400000e-03], 3911 ] 3912 ), 3913 "B3LYP5 TOTAL ENERGY": -26.088528482841, # nwc 99,590 3914 "B3LYP5 TOTAL GRADIENT": np.array( # nwc 99,590 3915 [ 3916 [-1.85523208e-36, 5.04152275e-19, 4.54100000e-03], 3917 [2.84351800e-36, -7.72715225e-19, -6.96000000e-03], 3918 [-8.37121895e-36, 1.92800000e-02, 1.21000000e-03], 3919 [7.38252447e-36, -1.92800000e-02, 1.21000000e-03], 3920 ] 3921 ), 3922 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 3923 # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), 3924 }, 3925 }, 3926 { 3927 "meta": { 3928 "system": "nh2", 3929 "basis": "aug-cc-pvdz", 3930 "scf_type": "pk", 3931 "reference": "rohf", 3932 "fcae": "ae", 3933 "corl_type": "conv", 3934 }, 3935 "data": { 3936 "HF TOTAL ENERGY": _scf_nh2_adz_pk_rohf, 3937 "HF TOTAL GRADIENT": _grad_scf_nh2_adz_pk_rohf, 3938 "HF TOTAL HESSIAN": _hess_scf_nh2_adz_pk_rohf, 3939 "MP2 CORRELATION ENERGY": -0.15949744108346664, 3940 "MP2 SINGLES ENERGY": -0.0028296307982793997, 3941 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03541709278508698, 3942 "MP2 TOTAL GRADIENT": np.array( 3943 [ 3944 0.0, 3945 0.0, 3946 0.025609525826, 3947 0.0, 3948 0.013506941035, 3949 -0.012804762913, 3950 0.0, 3951 -0.013506941035, 3952 -0.012804762913, 3953 ] 3954 ).reshape((-1, 3)), 3955 "MP2 TOTAL HESSIAN": np.array( # vcc by psi fd 3956 [ 3957 [-0.02208471, 0.0, 0.0, 0.01104236, 0.0, 0.0, 0.01104236, 0.0, 0.0], 3958 [0.0, 0.62483805, 0.0, 0.0, -0.31241902, 0.24820063, 0.0, -0.31241902, -0.24820063], 3959 [0.0, 0.0, 0.39861928, 0.0, 0.19070358, -0.19930964, 0.0, -0.19070358, -0.19930964], 3960 [0.01104236, 0.0, 0.0, -0.00999006, 0.0, 0.0, -0.0010523, 0.0, 0.0], 3961 [0.0, -0.31241902, 0.19070358, 0.0, 0.33943262, -0.2194521, 0.0, -0.0270136, 0.02874852], 3962 [0.0, 0.24820063, -0.19930964, 0.0, -0.2194521, 0.19041148, 0.0, -0.02874852, 0.00889816], 3963 [0.01104236, 0.0, 0.0, -0.0010523, 0.0, 0.0, -0.00999006, 0.0, 0.0], 3964 [0.0, -0.31241902, -0.19070358, 0.0, -0.0270136, -0.02874852, 0.0, 0.33943262, 0.2194521], 3965 [0.0, -0.24820063, -0.19930964, 0.0, 0.02874852, 0.00889816, 0.0, 0.2194521, 0.19041148], 3966 ] 3967 ), 3968 "MP3 CORRELATION ENERGY": -0.17571623051, # cfour 3969 "MP3 SINGLES ENERGY": -0.003236109562, # cfour 3970 "MP3 TOTAL GRADIENT": np.array( # vcc by psi fd 3971 [ 3972 [0.00000000000000, 0.00000000000000, 0.02731056234441], 3973 [0.00000000000000, 0.01453084545981, -0.01365528117220], 3974 [0.00000000000000, -0.01453084545981, -0.01365528117220], 3975 ] 3976 ), 3977 "MP4(SDQ) CORRELATION ENERGY": -0.17767316, # vcc only 3978 "MP4(T) CORRECTION ENERGY": -0.003373917694, # vcc only 3979 "CISD CORRELATION ENERGY": -0.17186174301557, # vcc 3980 # "CISD CORRELATION ENERGY": -0.1723668643052676, # detci != vcc ??? 3981 "LCCD CORRELATION ENERGY": -0.1791714105, # p4n 3982 "LCCSD CORRELATION ENERGY": -0.1830545845, # p4n 3983 # "LCCSD CORRELATION ENERGY": -0.18308771, # vcc != p4n 3984 "CCD CORRELATION ENERGY": -0.17475513572639, # vcc nyi ??? 3985 "CCSD CORRELATION ENERGY": -0.178236032911, 3986 "CCSD SINGLES ENERGY": -0.00327524740575, 3987 "CCSD SAME-SPIN CORRELATION ENERGY": -0.033982707798170, 3988 "CCSD TOTAL GRADIENT": np.array( 3989 [ 3990 0.0, 3991 0.0, 3992 0.029273628227, 3993 0.0, 3994 0.015808308241, 3995 -0.014636814114, 3996 0.0, 3997 -0.015808308241, 3998 -0.014636814114, 3999 ] 4000 ).reshape((-1, 3)), 4001 "(T) CORRECTION ENERGY": -0.003901085777, 4002 "CCSD(T) TOTAL GRADIENT": np.array( # vcc fd 4003 [ 4004 [0.00000000000000, 0.00000000000000, 0.03117381407549], 4005 [0.00000000000000, 0.01681897058340, -0.01558690703775], 4006 [0.00000000000000, -0.01681897058340, -0.0155869070377], 4007 ] 4008 ), 4009 "CCSDT CORRELATION ENERGY": -0.18258437583017, # vcc 4010 "OLCCD REFERENCE CORRECTION ENERGY": -0.0033018315, # p4n 4011 "OLCCD CORRELATION ENERGY": -0.1825194982, # p4n 4012 "OLCCD SAME-SPIN CORRELATION ENERGY": -0.0344689234, # occ 4013 "PBE TOTAL ENERGY": -55.813318056978, # nwc 99,590 4014 "PBE TOTAL GRADIENT": np.array( # nwc 99,590 4015 [ 4016 [-2.94106602e-19, 2.94106602e-19, 3.56590000e-02], 4017 [1.47049177e-19, 1.96000000e-02, -1.78290000e-02], 4018 [1.47049177e-19, -1.96000000e-02, -1.78290000e-02], 4019 ] 4020 ), 4021 "B3LYP TOTAL ENERGY": -55.888559899085, # nwc 99,590 4022 "B3LYP TOTAL GRADIENT": np.array( # nwc 99,590 4023 [ 4024 [-2.19134533e-19, 2.19134533e-19, 2.65690000e-02], 4025 [1.09571390e-19, 1.47410000e-02, -1.32850000e-02], 4026 [1.09571390e-19, -1.47410000e-02, -1.32850000e-02], 4027 ] 4028 ), 4029 "B3LYP5 TOTAL ENERGY": -55.855798924171, # nwc 99,590 4030 "B3LYP5 TOTAL GRADIENT": np.array( # nwc 99,590 4031 [ 4032 [-2.21336683e-19, 2.21336683e-19, 2.68360000e-02], 4033 [1.10668341e-19, 1.49380000e-02, -1.34180000e-02], 4034 [1.10668341e-19, -1.49380000e-02, -1.34180000e-02], 4035 ] 4036 ), 4037 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 4038 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 4039 }, 4040 }, 4041 { 4042 "meta": { 4043 "system": "nh2", 4044 "basis": "cfour-qz2p", 4045 "scf_type": "pk", 4046 "reference": "rohf", 4047 "fcae": "ae", 4048 "corl_type": "conv", 4049 }, 4050 "data": { 4051 "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_rohf, 4052 "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_pk_rohf, 4053 "HF TOTAL HESSIAN": _hess_scf_nh2_qz2p_pk_rohf, 4054 "MP2 CORRELATION ENERGY": -0.2005395272, 4055 "MP2 SINGLES ENERGY": -0.00298375, 4056 "MP2 SAME-SPIN CORRELATION ENERGY": -0.04178535, 4057 "MP2 TOTAL GRADIENT": np.array( 4058 [ 4059 0.0, 4060 0.0, 4061 0.0138883429, 4062 0.0, 4063 0.005389090661, 4064 -0.00694417145, 4065 0.0, 4066 -0.005389090661, 4067 -0.00694417145, 4068 ] 4069 ).reshape((-1, 3)), 4070 "MP2 TOTAL HESSIAN": np.array( # vcc by psi fd 4071 [ 4072 [-0.01197655, 0.0, 0.0, 0.00598828, 0.0, 0.0, 0.00598828, 0.0, 0.0], 4073 [0.0, 0.59600884, 0.0, 0.0, -0.29800442, 0.23326184, 0.0, -0.29800442, -0.23326184], 4074 [0.0, 0.0, 0.38838238, 0.0, 0.17666871, -0.19419119, 0.0, -0.17666871, -0.19419119], 4075 [0.00598828, 0.0, 0.0, -0.0047771, 0.0, 0.0, -0.00121118, 0.0, 0.0], 4076 [0.0, -0.29800442, 0.17666871, 0.0, 0.32604541, -0.20496528, 0.0, -0.02804099, 0.02829657], 4077 [0.0, 0.23326184, -0.19419119, 0.0, -0.20496528, 0.18480667, 0.0, -0.02829657, 0.00938452], 4078 [0.00598828, 0.0, 0.0, -0.00121118, 0.0, 0.0, -0.0047771, 0.0, 0.0], 4079 [0.0, -0.29800442, -0.17666871, 0.0, -0.02804099, -0.02829657, 0.0, 0.32604541, 0.20496528], 4080 [0.0, -0.23326184, -0.19419119, 0.0, 0.02829657, 0.00938452, 0.0, 0.20496528, 0.18480667], 4081 ] 4082 ), 4083 "MP3 CORRELATION ENERGY": -0.215858882347, # cfour 4084 "MP3 SINGLES ENERGY": -0.003348697377, # cfour 4085 "MP3 TOTAL GRADIENT": np.array( # vcc by fd psi 4086 [ 4087 [0.0, 0.0, 0.014669237518], 4088 [0.0, 0.005743113908, -0.007334618759], 4089 [0.0, -0.005743113908, -0.007334618759], 4090 ] 4091 ), 4092 "MP4(SDQ) CORRELATION ENERGY": -0.21748938, # vcc only 4093 "MP4(T) CORRECTION ENERGY": -0.004777946072, # vcc only 4094 "CISD CORRELATION ENERGY": -0.20988111766307, # vcc 4095 # "CISD CORRELATION ENERGY": -0.21038651, # detci != vcc ??? 4096 "LCCD CORRELATION ENERGY": -0.2191039411, # p4n 4097 "LCCSD CORRELATION ENERGY": -0.2231241199, # p4n 4098 # "LCCSD CORRELATION ENERGY": -0.22316121, # vcc != p4n ??? 4099 "CCD CORRELATION ENERGY": -0.21415436056607, # vcc nyi ??? 4100 "CCSD CORRELATION ENERGY": -0.217849506326, 4101 "CCSD SINGLES ENERGY": -0.00338286103325, 4102 "CCSD SAME-SPIN CORRELATION ENERGY": -0.039891470497466, 4103 "CCSD TOTAL GRADIENT": np.array( 4104 [ 4105 0.0, 4106 0.0, 4107 0.016833254665, 4108 0.0, 4109 0.007144029475, 4110 -0.008416627332, 4111 0.0, 4112 -0.007144029475, 4113 -0.008416627332, 4114 ] 4115 ).reshape((-1, 3)), 4116 "(T) CORRECTION ENERGY": -0.005233938447, 4117 "CCSD(T) TOTAL GRADIENT": np.array( # vcc fd 4118 [ 4119 [0.00000000000000, 0.00000000000000, 0.01905797562047], 4120 [0.00000000000000, 0.00825727647494, -0.00952898781024], 4121 [0.00000000000000, -0.00825727647494, -0.00952898781024], 4122 ] 4123 ), 4124 "CCSDT CORRELATION ENERGY": -0.22345631762464, # vcc 4125 "OLCCD REFERENCE CORRECTION ENERGY": -0.0033240178, # p4n 4126 "OLCCD CORRELATION ENERGY": -0.2226657917, # p4n 4127 "OLCCD SAME-SPIN CORRELATION ENERGY": -0.0405122800, # occ 4128 "PBE TOTAL ENERGY": -55.829414170216, # nwc 99,590 4129 "PBE TOTAL GRADIENT": np.array( # nwc 99,590 4130 [ 4131 [-2.43250961e-19, 2.43250961e-19, 2.94930000e-02], 4132 [1.21621356e-19, 1.55340000e-02, -1.47460000e-02], 4133 [1.21621356e-19, -1.55340000e-02, -1.47460000e-02], 4134 ] 4135 ), 4136 "B3LYP TOTAL ENERGY": -55.905608800925, # nwc 99,590 4137 "B3LYP TOTAL GRADIENT": np.array( # nwc 99,590 4138 [ 4139 [-1.63082808e-19, 1.63082808e-19, 1.97730000e-02], 4140 [8.15372799e-20, 1.02630000e-02, -9.88600000e-03], 4141 [8.15372799e-20, -1.02630000e-02, -9.88600000e-03], 4142 ] 4143 ), 4144 "B3LYP5 TOTAL ENERGY": -55.872832273661, # nwc 99,590 4145 "B3LYP5 TOTAL GRADIENT": np.array( # nwc 99,590 4146 [ 4147 [-1.65334444e-19, 1.65334444e-19, 2.00460000e-02], 4148 [8.26672220e-20, 1.04580000e-02, -1.00230000e-02], 4149 [8.26672220e-20, -1.04580000e-02, -1.00230000e-02], 4150 ] 4151 ), 4152 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 4153 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 4154 }, 4155 }, 4156 # <<< CONV-FC-CONV >>> 4157 { 4158 "meta": { 4159 "system": "hf", 4160 "basis": "cc-pvdz", 4161 "scf_type": "pk", 4162 "reference": "rhf", 4163 "fcae": "fc", 4164 "corl_type": "conv", 4165 }, 4166 "data": { 4167 "HF TOTAL ENERGY": _scf_hf_dz_pk_rhf, 4168 "HF TOTAL GRADIENT": _grad_scf_hf_dz_pk_rhf, 4169 "HF TOTAL HESSIAN": _hess_scf_hf_dz_pk_rhf, 4170 "MP2 CORRELATION ENERGY": -0.201627516796, 4171 "MP2 SINGLES ENERGY": 0.0, 4172 "MP2 SAME-SPIN CORRELATION ENERGY": -0.0534895025483176, 4173 "MP2 TOTAL GRADIENT": np.array( 4174 [ # fnocc findif-5 fc pk+conv 4175 0.00000000000000, 4176 0.00000000000000, 4177 0.00317450456474, 4178 0.00000000000000, 4179 0.00000000000000, 4180 -0.00317450456474, 4181 ] 4182 ).reshape((-1, 3)), 4183 "MP2 TOTAL HESSIAN": np.array( # cfour 4184 [ 4185 [-0.00183193, 0.0, 0.0, 0.00183193, 0.0, 0.0], 4186 [0.0, -0.00183193, 0.0, 0.0, 0.00183193, 0.0], 4187 [0.0, 0.0, 0.64212587, 0.0, 0.0, -0.64212587], 4188 [0.00183193, 0.0, 0.0, -0.00183193, 0.0, 0.0], 4189 [0.0, 0.00183193, 0.0, 0.0, -0.00183193, 0.0], 4190 [0.0, 0.0, -0.64212587, 0.0, 0.0, 0.64212587], 4191 ] 4192 ), 4193 "MP3 CORRELATION ENERGY": -0.20453611, # fnocc 4194 "MP3 SINGLES ENERGY": 0.0, 4195 "MP3 SAME-SPIN CORRELATION ENERGY": -0.04918710, # fnocc 4196 "MP3 TOTAL GRADIENT": np.array([0.0, 0.0, -0.000579954803, 0.0, 0.0, 0.000579954803]).reshape((-1, 3)), 4197 "MP4(SDQ) CORRELATION ENERGY": -0.20670909, # vcc 4198 "MP4(T) CORRECTION ENERGY": -0.002027930587, # vcc 4199 "CISD CORRELATION ENERGY": -0.20039201434963, # vcc 4200 "QCISD CORRELATION ENERGY": -0.20699674383631, # vcc 4201 "QCISD(T) CORRECTION ENERGY": -0.00180789, # vcc 4202 "FCI CORRELATION ENERGY": -0.2092292951, # detci 4203 "LCCD CORRELATION ENERGY": -0.2079585027, # p4n 4204 "LCCD SINGLES ENERGY": 0.0, 4205 "LCCD SAME-SPIN CORRELATION ENERGY": -0.047635656759, # fnocc 4206 "LCCD TOTAL GRADIENT": np.array([0.0, 0.0, 0.002535502057, 0.0, 0.0, -0.002535502057]).reshape((-1, 3)), 4207 "LCCSD CORRELATION ENERGY": -0.2087915976, # p4n 4208 "LCCSD SINGLES ENERGY": 0.0, 4209 "LCCSD SAME-SPIN CORRELATION ENERGY": -0.047754723454, # fnocc 4210 "CCD CORRELATION ENERGY": -0.20622552201818, # vcc 4211 "CCD SINGLES ENERGY": 0.0, 4212 "CCD SAME-SPIN CORRELATION ENERGY": -0.04781602, # vcc 4213 "CCD TOTAL GRADIENT": np.array([[0.0, 0.0, 0.0011776783], [0.0, 0.0, -0.0011776783]]), # vcc 4214 "CCSD CORRELATION ENERGY": -0.2068152041, 4215 "CCSD SINGLES ENERGY": 0.0, 4216 "CCSD SAME-SPIN CORRELATION ENERGY": -0.0478712079, 4217 "CCSD TOTAL GRADIENT": np.array( 4218 [ 4219 0.0, 4220 0.0, 4221 0.002335204281, 4222 0.0, 4223 0.0, 4224 -0.002335204281, 4225 ] 4226 ).reshape((-1, 3)), 4227 "CCSD TOTAL HESSIAN": np.array( # vcc 4228 [ 4229 [-0.00134759, 0.0, 0.0, 0.00134759, 0.0, 0.0], 4230 [0.0, -0.00134759, 0.0, 0.0, 0.00134759, 0.0], 4231 [0.0, 0.0, 0.63866268, 0.0, 0.0, -0.63866268], 4232 [0.00134759, 0.0, 0.0, -0.00134759, 0.0, 0.0], 4233 [0.0, 0.00134759, 0.0, 0.0, -0.00134759, 0.0], 4234 [0.0, 0.0, -0.63866268, 0.0, 0.0, 0.63866268], 4235 ] 4236 ), 4237 "T(CCSD) CORRECTION ENERGY": -0.002040855770, # vcc 4238 "(T) CORRECTION ENERGY": -0.0019205007159748158, 4239 "CCSD(T) TOTAL GRADIENT": np.array([[0.0, 0.0, 0.00342858327943], [0.0, 0.0, -0.00342858327943]]), # ncc fd 4240 "CCSD(T) TOTAL HESSIAN": np.array( # ncc fd 4241 [ 4242 [-0.001978535996, 0.0, 0.0, 0.001978535996, 0.0, 0.0], 4243 [0.0, -0.001978535996, 0.0, 0.0, 0.001978535996, 0.0], 4244 [0.0, 0.0, 0.637319868539, 0.0, 0.0, -0.637319868539], 4245 [0.001978535996, 0.0, 0.0, -0.001978535996, 0.0, 0.0], 4246 [0.0, 0.001978535996, 0.0, -0.0, -0.001978535996, 0.0], 4247 [0.0, 0.0, -0.637319868539, 0.0, 0.0, 0.637319868539], 4248 ] 4249 ), 4250 "A-(T) CORRECTION ENERGY": -0.001944208736203, # ncc 4251 "A-CCSD(T) TOTAL GRADIENT": np.array( # ccenergy fd 4252 [[0.00000000000, 0.00000000000, 0.00341625320310], [0.00000000000, 0.00000000000, -0.00341625320310]] 4253 ), 4254 "CCSDT-1A CORRELATION ENERGY": -0.208822533905, # ecc 4255 "CCSDT-1A TOTAL GRADIENT": np.array( # ecc by psi fd STAR 4256 [[0.0, 0.0, 0.00350581687383], [0.0, 0.0, -0.00350581687383]] 4257 ), 4258 "CCSDT-1A TOTAL HESSIAN": np.array( # mrcc 4259 [ 4260 [-2.02328225e-03, 1.66833702e-08, 2.17609176e-08, 2.02328225e-03, -1.66833702e-08, -2.17609176e-08], 4261 [1.66833702e-08, -2.02328515e-03, 1.74087341e-08, -1.66833702e-08, 2.02328515e-03, -1.74087341e-08], 4262 [2.17609176e-08, 1.74087341e-08, 6.37250530e-01, -2.17609176e-08, -1.74087341e-08, -6.37250530e-01], 4263 [2.02328225e-03, -1.66833702e-08, -2.17609176e-08, -2.02328225e-03, 1.66833702e-08, 2.17609176e-08], 4264 [-1.66833702e-08, 2.02328515e-03, -1.74087341e-08, 1.66833702e-08, -2.02328515e-03, 1.74087341e-08], 4265 [-2.17609176e-08, -1.74087341e-08, -6.37250530e-01, 2.17609176e-08, 1.74087341e-08, 6.37250530e-01], 4266 ] 4267 ), 4268 "CCSDT-1B CORRELATION ENERGY": -0.208825939324, # ecc 4269 "CCSDT-1B TOTAL GRADIENT": np.array( # ecc by psi fd STAR 4270 [[0.0, 0.0, 0.00350694748535], [0.0, 0.0, -0.00350694748535]] 4271 ), 4272 "CCSDT-2 CORRELATION ENERGY": -0.208693156430, # ecc 4273 "CCSDT-2 TOTAL GRADIENT": np.array( # ecc by psi fc STAR 4274 [[0.0, 0.0, 0.00345167960987], [0.0, 0.0, -0.00345167960987]] 4275 ), 4276 "CCSDT-3 CORRELATION ENERGY": -0.20869193974177, # vcc 4277 "CCSDT-3 TOTAL GRADIENT": np.array( # ecc by psi fd STAR 4278 [[0.0, 0.0, 0.00344911055208], [0.0, 0.0, -0.00344911055208]] 4279 ), 4280 "CCSDT-3 TOTAL HESSIAN": np.array( # mrcc 4281 [ 4282 [-0.001990549473, 0.0, 0.0, 0.001990549473, -0.0, -0.0], 4283 [0.0, -0.001990539318, 0.0, -0.0, 0.001990539318, -0.0], 4284 [0.0, 0.0, 0.637308538355, -0.0, -0.0, -0.637308538355], 4285 [0.001990549473, -0.0, -0.0, -0.001990549473, 0.0, 0.0], 4286 [-0.0, 0.001990539318, -0.0, 0.0, -0.001990539318, 0.0], 4287 [-0.0, -0.0, -0.637308538355, 0.0, 0.0, 0.637308538355], 4288 ] 4289 ), 4290 "CCSDT CORRELATION ENERGY": -0.208825198347707, # ncc 4291 "CCSDT TOTAL GRADIENT": np.array( 4292 [ # ecc 4293 0.000000000000000, 4294 0.000000000000000, 4295 0.003519024898117, 4296 0.000000000000000, 4297 0.000000000000000, 4298 -0.003519024898117, 4299 ] 4300 ).reshape((-1, 3)), 4301 "CCSDT TOTAL HESSIAN": np.array( # ecc 4302 [ 4303 [-0.00203074, 0.0, 0.0, 0.00203074, 0.0, 0.0], 4304 [0.0, -0.00203074, 0.0, 0.0, 0.00203074, 0.0], 4305 [0.0, 0.0, 0.63717213, 0.0, 0.0, -0.63717213], 4306 [0.00203074, 0.0, 0.0, -0.00203074, 0.0, 0.0], 4307 [0.0, 0.00203074, 0.0, 0.0, -0.00203074, 0.0], 4308 [0.0, 0.0, -0.63717213, 0.0, 0.0, 0.63717213], 4309 ] 4310 ), 4311 "[Q] CORRECTION ENERGY": -0.000379506649993, # ncc 4312 "(Q) CORRECTION ENERGY": -0.000413051703749, # ncc 4313 "CCSDTQ CORRELATION ENERGY": -0.209218171097884, # ncc 4314 # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), 4315 # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), 4316 }, 4317 }, 4318 { 4319 "meta": { 4320 "system": "h2o", 4321 "basis": "aug-cc-pvdz", 4322 "scf_type": "pk", 4323 "reference": "rhf", 4324 "fcae": "fc", 4325 "corl_type": "conv", 4326 }, 4327 "data": { 4328 "HF TOTAL ENERGY": _scf_h2o_adz_pk_rhf, 4329 "HF TOTAL GRADIENT": _grad_scf_h2o_adz_pk_rhf, 4330 "HF TOTAL HESSIAN": _hess_scf_h2o_adz_pk_rhf, 4331 "MP2 CORRELATION ENERGY": -0.2194081478, 4332 "MP2 SINGLES ENERGY": 0.0, 4333 "MP2 SAME-SPIN CORRELATION ENERGY": -0.055833980855745646, 4334 "MP2 TOTAL GRADIENT": np.array( 4335 [ 4336 0.0, 4337 0.0, 4338 0.010245839621, 4339 0.0, 4340 0.005893268945, 4341 -0.00512291981, 4342 0.0, 4343 -0.005893268945, 4344 -0.00512291981, 4345 ] 4346 ).reshape((-1, 3)), 4347 "MP2 TOTAL HESSIAN": np.array( # cfour 4348 [ 4349 [ 4350 -9.24437570e-03, 4351 0.00000000e00, 4352 0.00000000e00, 4353 4.62218780e-03, 4354 0.00000000e00, 4355 0.00000000e00, 4356 4.62218780e-03, 4357 0.00000000e00, 4358 0.00000000e00, 4359 ], 4360 [ 4361 0.00000000e00, 4362 7.20231256e-01, 4363 0.00000000e00, 4364 0.00000000e00, 4365 -3.60115628e-01, 4366 2.82410191e-01, 4367 0.00000000e00, 4368 -3.60115628e-01, 4369 -2.82410191e-01, 4370 ], 4371 [ 4372 0.00000000e00, 4373 0.00000000e00, 4374 4.67582875e-01, 4375 0.00000000e00, 4376 2.16920929e-01, 4377 -2.33791438e-01, 4378 0.00000000e00, 4379 -2.16920929e-01, 4380 -2.33791438e-01, 4381 ], 4382 [ 4383 4.62218780e-03, 4384 0.00000000e00, 4385 0.00000000e00, 4386 -4.36961760e-03, 4387 0.00000000e00, 4388 0.00000000e00, 4389 -2.52570200e-04, 4390 0.00000000e00, 4391 0.00000000e00, 4392 ], 4393 [ 4394 0.00000000e00, 4395 -3.60115628e-01, 4396 2.16920929e-01, 4397 0.00000000e00, 4398 3.88438352e-01, 4399 -2.49665560e-01, 4400 0.00000000e00, 4401 -2.83227242e-02, 4402 3.27446311e-02, 4403 ], 4404 [ 4405 0.00000000e00, 4406 2.82410191e-01, 4407 -2.33791438e-01, 4408 0.00000000e00, 4409 -2.49665560e-01, 4410 2.24169862e-01, 4411 0.00000000e00, 4412 -3.27446311e-02, 4413 9.62157610e-03, 4414 ], 4415 [ 4416 4.62218780e-03, 4417 0.00000000e00, 4418 0.00000000e00, 4419 -2.52570200e-04, 4420 0.00000000e00, 4421 0.00000000e00, 4422 -4.36961760e-03, 4423 0.00000000e00, 4424 0.00000000e00, 4425 ], 4426 [ 4427 0.00000000e00, 4428 -3.60115628e-01, 4429 -2.16920929e-01, 4430 0.00000000e00, 4431 -2.83227242e-02, 4432 -3.27446311e-02, 4433 0.00000000e00, 4434 3.88438352e-01, 4435 2.49665560e-01, 4436 ], 4437 [ 4438 0.00000000e00, 4439 -2.82410191e-01, 4440 -2.33791438e-01, 4441 0.00000000e00, 4442 3.27446311e-02, 4443 9.62157610e-03, 4444 0.00000000e00, 4445 2.49665560e-01, 4446 2.24169862e-01, 4447 ], 4448 ] 4449 ), 4450 "MP3 CORRELATION ENERGY": -0.224155670726, # fnocc 4451 "MP3 SINGLES ENERGY": 0.0, 4452 "MP3 SAME-SPIN CORRELATION ENERGY": -0.051069118695, # fnocc 4453 "MP3 TOTAL GRADIENT": np.array( 4454 [0.0, 0.0, 0.004593346123, 0.0, 0.002925016535, -0.002296673061, 0.0, -0.002925016535, -0.002296673061] 4455 ).reshape((-1, 3)), 4456 "MP4(SDQ) CORRELATION ENERGY": -0.22737281, # vcc 4457 "MP4(T) CORRECTION ENERGY": -0.005605447265, # vcc 4458 "CISD CORRELATION ENERGY": -0.21764746560900, # vcc 4459 "QCISD CORRELATION ENERGY": -0.22775040212176, # vcc 4460 "QCISD(T) CORRECTION ENERGY": -0.00485806, # vcc 4461 "LCCD CORRELATION ENERGY": -0.2296135965, # p4n 4462 "LCCD SINGLES ENERGY": 0.0, 4463 "LCCD SAME-SPIN CORRELATION ENERGY": -0.049154543318, # fnocc 4464 "LCCD TOTAL GRADIENT": np.array( 4465 [0.0, 0.0, 0.009143629163, 0.0, 0.005604924417, -0.004571814581, 0.0, -0.005604924417, -0.004571814581] 4466 ).reshape((-1, 3)), 4467 "LCCSD CORRELATION ENERGY": -0.2318316308, # p4n 4468 "LCCSD SINGLES ENERGY": 0.0, 4469 "LCCSD SAME-SPIN CORRELATION ENERGY": -0.049659952324, # fnocc 4470 "CCD CORRELATION ENERGY": -0.22578168712640, # vcc 4471 "CCD SINGLES ENERGY": 0.0, 4472 "CCD SAME-SPIN CORRELATION ENERGY": -0.04913759, # vcc 4473 "CCD TOTAL GRADIENT": np.array( # vcc findif in psi 4474 [[0.0, 0.0, 0.00677294], [0.0, 0.00429381, -0.00338647], [0.0, -0.00429381, -0.00338647]] 4475 ), 4476 "CCSD CORRELATION ENERGY": -0.22717334532791256, # mrcc 4477 "CCSD SINGLES ENERGY": 0.0, 4478 "CCSD SAME-SPIN CORRELATION ENERGY": -0.049398348010672, 4479 "CCSD TOTAL GRADIENT": np.array( # mrcc 4480 [[0.0, 0.0, 0.00811816], [0.0, 0.00498838, -0.00405908], [0.0, -0.00498838, -0.00405908]] 4481 ), 4482 "CCSD TOTAL HESSIAN": np.array( # mrcc 4483 [ 4484 [-0.00732388, 0.0, 0.0, 0.00366194, 0.0, 0.0, 0.00366194, 0.0, 0.0], 4485 [0.0, 0.71380971, 0.0, 0.0, -0.35690486, 0.27918049, 0.0, -0.35690486, -0.27918049], 4486 [0.0, 0.0, 0.47324568, 0.0, 0.21526997, -0.23662284, 0.0, -0.21526997, -0.23662284], 4487 [0.00366194, 0.0, 0.0, -0.00357321, 0.0, 0.0, -0.00008873, 0.0, 0.0], 4488 [0.0, -0.35690486, 0.21526997, 0.0, 0.3871942, -0.24722523, 0.0, -0.03028935, 0.03195526], 4489 [0.0, 0.27918049, -0.23662284, 0.0, -0.24722523, 0.22465158, 0.0, -0.03195526, 0.01197127], 4490 [0.00366194, 0.0, 0.0, -0.00008873, 0.0, 0.0, -0.00357321, 0.0, 0.0], 4491 [0.0, -0.35690486, -0.21526997, 0.0, -0.03028935, -0.03195526, 0.0, 0.3871942, 0.24722523], 4492 [0.0, -0.27918049, -0.23662284, 0.0, 0.03195526, 0.01197127, 0.0, 0.24722523, 0.22465158], 4493 ] 4494 ), 4495 "T(CCSD) CORRECTION ENERGY": -0.005613685607, # vcc 4496 "(T) CORRECTION ENERGY": -0.00521238, 4497 "CCSD(T) TOTAL GRADIENT": np.array( # ncc fd 4498 [ 4499 [0.00000000000000, 0.00000000000000, 0.01079337838744], 4500 [0.00000000000000, 0.00642184654717, -0.00539668919372], 4501 [0.00000000000000, -0.00642184654717, -0.00539668919372], 4502 ] 4503 ), 4504 "CCSD(T) TOTAL HESSIAN": np.array( # ncc fd 4505 [ 4506 [ 4507 -0.009738397928, 4508 0.0, 4509 0.0, 4510 0.004869198964, 4511 0.0, 4512 0.0, 4513 0.004869198964, 4514 0.0, 4515 0.0, 4516 ], 4517 [ 4518 0.0, 4519 0.711718022073, 4520 0.0, 4521 0.0, 4522 -0.355859011036, 4523 0.279305472354, 4524 0.0, 4525 -0.355859011036, 4526 -0.279305472354, 4527 ], 4528 [ 4529 0.0, 4530 0.0, 4531 0.469065457749, 4532 0.0, 4533 0.215200115829, 4534 -0.234532728875, 4535 0.0, 4536 -0.215200115829, 4537 -0.234532728875, 4538 ], 4539 [ 4540 0.004869198964, 4541 0.0, 4542 0.0, 4543 -0.004677737322, 4544 0.0, 4545 0.0, 4546 -0.000191461642, 4547 0.0, 4548 0.0, 4549 ], 4550 [ 4551 0.0, 4552 -0.355859011036, 4553 0.215200115829, 4554 0.0, 4555 0.385717829378, 4556 -0.247252794091, 4557 0.0, 4558 -0.029858818342, 4559 0.032052678263, 4560 ], 4561 [ 4562 0.0, 4563 0.279305472354, 4564 -0.234532728875, 4565 0.0, 4566 -0.247252794091, 4567 0.223154182027, 4568 0.0, 4569 -0.032052678263, 4570 0.011378546847, 4571 ], 4572 [ 4573 0.004869198964, 4574 0.0, 4575 0.0, 4576 -0.000191461642, 4577 0.0, 4578 0.0, 4579 -0.004677737322, 4580 0.0, 4581 0.0, 4582 ], 4583 [ 4584 0.0, 4585 -0.355859011036, 4586 -0.215200115829, 4587 0.0, 4588 -0.029858818342, 4589 -0.032052678263, 4590 0.0, 4591 0.385717829378, 4592 0.247252794091, 4593 ], 4594 [ 4595 0.0, 4596 -0.279305472354, 4597 -0.234532728875, 4598 0.0, 4599 0.032052678263, 4600 0.011378546847, 4601 0.0, 4602 0.247252794091, 4603 0.223154182027, 4604 ], 4605 ] 4606 ), 4607 "A-(T) CORRECTION ENERGY": -0.005209699406797, # ncc 4608 "A-CCSD(T) TOTAL GRADIENT": np.array( # ccenergy fd 4609 [ 4610 [0.00000000000000, 0.00000000000000, 0.01072309503834], 4611 [0.00000000000000, 0.00639691786956, -0.00536154751917], 4612 [0.00000000000000, -0.00639691786956, -0.00536154751917], 4613 ] 4614 ), 4615 "CCSDT-1A CORRELATION ENERGY": -0.2327434892835214, # mrcc 4616 "CCSDT-1A TOTAL GRADIENT": np.array( # ecc by psi fd STAR 4617 [ 4618 [0.00000000000000, 0.00000000000000, 0.01100789973884], 4619 [0.00000000000000, 0.00656715463790, -0.00550394986942], 4620 [0.00000000000000, -0.00656715463790, -0.00550394986942], 4621 ] 4622 ), 4623 "CCSDT-1A TOTAL HESSIAN": np.array( # mrcc 4624 [ 4625 [-0.00993141, 0.0, 0.0, 0.00496571, 0.0, 0.0, 0.00496571, 0.0, 0.0], 4626 [0.0, 0.71162074, 0.0, 0.0, -0.35581037, 0.27934255, 0.0, -0.35581037, -0.27934255], 4627 [0.0, 0.0, 0.4686399, 0.0, 0.21523949, -0.23431995, 0.0, -0.21523949, -0.23431995], 4628 [0.00496571, 0.0, 0.0, -0.00477664, 0.0, 0.0, -0.00018907, 0.0, 0.0], 4629 [0.0, -0.35581037, 0.21523949, 0.0, 0.38585314, -0.24729102, 0.0, -0.03004277, 0.03205153], 4630 [0.0, 0.27934255, -0.23431995, 0.0, -0.24729102, 0.22301133, 0.0, -0.03205153, 0.01130862], 4631 [0.00496571, 0.0, 0.0, -0.00018907, 0.0, 0.0, -0.00477664, 0.0, 0.0], 4632 [0.0, -0.35581037, -0.21523949, 0.0, -0.03004277, -0.03205153, 0.0, 0.38585314, 0.24729102], 4633 [0.0, -0.27934255, -0.23431995, 0.0, 0.03205153, 0.01130862, 0.0, 0.24729102, 0.22301133], 4634 ] 4635 ), 4636 "CCSDT-1B CORRELATION ENERGY": -0.23274736711556443, # mrcc 4637 "CCSDT-1B TOTAL GRADIENT": np.array( # ecc by psi fd STAR 4638 [ 4639 [0.00000000000000, 0.00000000000000, 0.01100335606981], 4640 [0.00000000000000, 0.00656630481721, -0.00550167803491], 4641 [0.00000000000000, -0.00656630481721, -0.00550167803491], 4642 ] 4643 ), 4644 "CCSDT-1B TOTAL HESSIAN": np.array( # mrcc 4645 [ 4646 [-0.00992728, 0.0, 0.0, 0.00496364, 0.0, 0.0, 0.00496364, 0.0, 0.0], 4647 [0.0, 0.71160797, 0.0, 0.0, -0.35580398, 0.27933599, 0.0, -0.35580398, -0.27933599], 4648 [0.0, 0.0, 0.46863418, 0.0, 0.21524634, -0.23431709, 0.0, -0.21524634, -0.23431709], 4649 [0.00496364, 0.0, 0.0, -0.0047753, 0.0, 0.0, -0.00018834, 0.0, 0.0], 4650 [0.0, -0.35580398, 0.21524634, 0.0, 0.38559464, -0.24729116, 0.0, -0.02979065, 0.03204483], 4651 [0.0, 0.27933599, -0.23431709, 0.0, -0.24729116, 0.22300767, 0.0, -0.03204483, 0.01130942], 4652 [0.00496364, 0.0, 0.0, -0.00018834, 0.0, 0.0, -0.0047753, 0.0, 0.0], 4653 [0.0, -0.35580398, -0.21524634, 0.0, -0.02979065, -0.03204483, 0.0, 0.38559464, 0.24729116], 4654 [0.0, -0.27933599, -0.23431709, 0.0, 0.03204483, 0.01130942, 0.0, 0.24729116, 0.22300767], 4655 ] 4656 ), 4657 "CCSDT-2 CORRELATION ENERGY": -0.232250104269, # ecc 4658 "CCSDT-2 TOTAL GRADIENT": np.array( # ecc by psi fd STAR 4659 [ 4660 [0.00000000000000, 0.00000000000000, 0.01067153233521], 4661 [0.00000000000000, 0.00637295285347, -0.00533576616760], 4662 [0.00000000000000, -0.00637295285347, -0.00533576616760], 4663 ] 4664 ), 4665 "CCSDT-2 TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 4666 "CCSDT-3 CORRELATION ENERGY": -0.23227192730338686, # mrcc 4667 "CCSDT-3 TOTAL GRADIENT": np.array( # ecc by psi fd STAR 4668 [ 4669 [0.00000000000000, 0.00000000000000, 0.01069509383085], 4670 [0.00000000000000, 0.00638565480574, -0.00534754691542], 4671 [0.00000000000000, -0.00638565480574, -0.00534754691542], 4672 ] 4673 ), 4674 "CCSDT-3 TOTAL HESSIAN": np.array( # mrcc 4675 [ 4676 [-0.00964914, 0.0, 0.0, 0.00482457, 0.0, 0.0, 0.00482457, 0.0, 0.0], 4677 [0.0, 0.7116635, 0.0, 0.0, -0.35583175, 0.27924979, 0.0, -0.35583175, -0.27924979], 4678 [0.0, 0.0, 0.46915589, 0.0, 0.21525082, -0.23457795, 0.0, -0.21525082, -0.23457795], 4679 [0.00482457, 0.0, 0.0, -0.00464265, 0.0, 0.0, -0.00018191, 0.0, 0.0], 4680 [0.0, -0.35583175, 0.21525082, 0.0, 0.38572295, -0.24725031, 0.0, -0.0298912, 0.03199949], 4681 [0.0, 0.27924979, -0.23457795, 0.0, -0.24725031, 0.22316784, 0.0, -0.03199949, 0.01141011], 4682 [0.00482457, 0.0, 0.0, -0.00018191, 0.0, 0.0, -0.00464265, 0.0, 0.0], 4683 [0.0, -0.35583175, -0.21525082, 0.0, -0.0298912, -0.03199949, 0.0, 0.38572295, 0.24725031], 4684 [0.0, -0.27924979, -0.23457795, 0.0, 0.03199949, 0.01141011, 0.0, 0.24725031, 0.22316784], 4685 ] 4686 ), 4687 "CCSDT CORRELATION ENERGY": -0.232619797476334, # ncc 4688 "CCSDT TOTAL GRADIENT": np.array( 4689 [ # ecc 4690 0.000000000000000, 4691 0.000000000000000, 4692 0.010883725577495, 4693 0.000000000000000, 4694 0.006489002186983, 4695 -0.005441862788749, 4696 0.000000000000000, 4697 -0.006489002186983, 4698 -0.005441862788749, 4699 ] 4700 ).reshape((-1, 3)), 4701 "CCSDT TOTAL HESSIAN": np.array( # ecc 4702 [ 4703 [ 4704 -9.81991250e-03, 4705 0.00000000e00, 4706 0.00000000e00, 4707 4.90995620e-03, 4708 0.00000000e00, 4709 0.00000000e00, 4710 4.90995620e-03, 4711 0.00000000e00, 4712 0.00000000e00, 4713 ], 4714 [ 4715 0.00000000e00, 4716 7.11412515e-01, 4717 0.00000000e00, 4718 0.00000000e00, 4719 -3.55706258e-01, 4720 2.79218906e-01, 4721 0.00000000e00, 4722 -3.55706258e-01, 4723 -2.79218906e-01, 4724 ], 4725 [ 4726 0.00000000e00, 4727 0.00000000e00, 4728 4.68988233e-01, 4729 0.00000000e00, 4730 2.15192437e-01, 4731 -2.34494116e-01, 4732 0.00000000e00, 4733 -2.15192437e-01, 4734 -2.34494116e-01, 4735 ], 4736 [ 4737 4.90995620e-03, 4738 0.00000000e00, 4739 0.00000000e00, 4740 -4.72159190e-03, 4741 0.00000000e00, 4742 0.00000000e00, 4743 -1.88364300e-04, 4744 0.00000000e00, 4745 0.00000000e00, 4746 ], 4747 [ 4748 0.00000000e00, 4749 -3.55706258e-01, 4750 2.15192437e-01, 4751 0.00000000e00, 4752 3.85602165e-01, 4753 -2.47205672e-01, 4754 0.00000000e00, 4755 -2.98959074e-02, 4756 3.20132343e-02, 4757 ], 4758 [ 4759 0.00000000e00, 4760 2.79218906e-01, 4761 -2.34494116e-01, 4762 0.00000000e00, 4763 -2.47205672e-01, 4764 2.23077632e-01, 4765 0.00000000e00, 4766 -3.20132343e-02, 4767 1.14164840e-02, 4768 ], 4769 [ 4770 4.90995620e-03, 4771 0.00000000e00, 4772 0.00000000e00, 4773 -1.88364300e-04, 4774 0.00000000e00, 4775 0.00000000e00, 4776 -4.72159190e-03, 4777 0.00000000e00, 4778 0.00000000e00, 4779 ], 4780 [ 4781 0.00000000e00, 4782 -3.55706258e-01, 4783 -2.15192437e-01, 4784 0.00000000e00, 4785 -2.98959074e-02, 4786 -3.20132343e-02, 4787 0.00000000e00, 4788 3.85602165e-01, 4789 2.47205672e-01, 4790 ], 4791 [ 4792 0.00000000e00, 4793 -2.79218906e-01, 4794 -2.34494116e-01, 4795 0.00000000e00, 4796 3.20132343e-02, 4797 1.14164840e-02, 4798 0.00000000e00, 4799 2.47205672e-01, 4800 2.23077632e-01, 4801 ], 4802 ] 4803 ), 4804 "[Q] CORRECTION ENERGY": -0.000288788062660, # ncc 4805 "(Q) CORRECTION ENERGY": -0.000503838444143, # ncc 4806 "CCSDTQ CORRELATION ENERGY": -0.233074721244323, # ncc 4807 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 4808 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 4809 }, 4810 }, 4811 { 4812 "meta": { 4813 "system": "h2o", 4814 "basis": "cfour-qz2p", 4815 "scf_type": "pk", 4816 "reference": "rhf", 4817 "fcae": "fc", 4818 "corl_type": "conv", 4819 }, 4820 "data": { 4821 "HF TOTAL ENERGY": _scf_h2o_qz2p_pk_rhf, 4822 "HF TOTAL GRADIENT": _grad_scf_h2o_qz2p_pk_rhf, 4823 "HF TOTAL HESSIAN": _hess_scf_h2o_qz2p_pk_rhf, 4824 "MP2 CORRELATION ENERGY": -0.24515185206, 4825 "MP2 SINGLES ENERGY": 0.0, 4826 "MP2 SAME-SPIN CORRELATION ENERGY": -0.06126410, 4827 "MP2 TOTAL GRADIENT": np.array( 4828 [ 4829 0.0, 4830 0.0, 4831 0.00033347691, 4832 0.0, 4833 -0.00056224437, 4834 -0.000166738455, 4835 0.0, 4836 0.00056224437, 4837 -0.000166738455, 4838 ] 4839 ).reshape((-1, 3)), 4840 "MP2 TOTAL HESSIAN": np.array( # cfour 4841 [ 4842 [ 4843 -3.00880800e-04, 4844 0.00000000e00, 4845 0.00000000e00, 4846 1.50440400e-04, 4847 0.00000000e00, 4848 0.00000000e00, 4849 1.50440400e-04, 4850 0.00000000e00, 4851 0.00000000e00, 4852 ], 4853 [ 4854 0.00000000e00, 4855 7.00166972e-01, 4856 0.00000000e00, 4857 0.00000000e00, 4858 -3.50083486e-01, 4859 2.71180080e-01, 4860 0.00000000e00, 4861 -3.50083486e-01, 4862 -2.71180080e-01, 4863 ], 4864 [ 4865 0.00000000e00, 4866 0.00000000e00, 4867 4.59237517e-01, 4868 0.00000000e00, 4869 2.06356325e-01, 4870 -2.29618758e-01, 4871 0.00000000e00, 4872 -2.06356325e-01, 4873 -2.29618758e-01, 4874 ], 4875 [ 4876 1.50440400e-04, 4877 0.00000000e00, 4878 0.00000000e00, 4879 1.21172300e-04, 4880 0.00000000e00, 4881 0.00000000e00, 4882 -2.71612700e-04, 4883 0.00000000e00, 4884 0.00000000e00, 4885 ], 4886 [ 4887 0.00000000e00, 4888 -3.50083486e-01, 4889 2.06356325e-01, 4890 0.00000000e00, 4891 3.80842059e-01, 4892 -2.38768202e-01, 4893 0.00000000e00, 4894 -3.07585729e-02, 4895 3.24118773e-02, 4896 ], 4897 [ 4898 0.00000000e00, 4899 2.71180080e-01, 4900 -2.29618758e-01, 4901 0.00000000e00, 4902 -2.38768202e-01, 4903 2.19990798e-01, 4904 0.00000000e00, 4905 -3.24118773e-02, 4906 9.62796070e-03, 4907 ], 4908 [ 4909 1.50440400e-04, 4910 0.00000000e00, 4911 0.00000000e00, 4912 -2.71612700e-04, 4913 0.00000000e00, 4914 0.00000000e00, 4915 1.21172300e-04, 4916 0.00000000e00, 4917 0.00000000e00, 4918 ], 4919 [ 4920 0.00000000e00, 4921 -3.50083486e-01, 4922 -2.06356325e-01, 4923 0.00000000e00, 4924 -3.07585729e-02, 4925 -3.24118773e-02, 4926 0.00000000e00, 4927 3.80842059e-01, 4928 2.38768202e-01, 4929 ], 4930 [ 4931 0.00000000e00, 4932 -2.71180080e-01, 4933 -2.29618758e-01, 4934 0.00000000e00, 4935 3.24118773e-02, 4936 9.62796070e-03, 4937 0.00000000e00, 4938 2.38768202e-01, 4939 2.19990798e-01, 4940 ], 4941 ] 4942 ), 4943 "MP3 CORRELATION ENERGY": -0.24747734, # fnocc 4944 "MP3 SINGLES ENERGY": 0.0, 4945 "MP3 SAME-SPIN CORRELATION ENERGY": -0.05558309, # fnocc 4946 "MP3 TOTAL GRADIENT": np.array( 4947 [0.0, 0.0, -0.006163797026, 0.0, -0.004106253706, 0.003081898513, 0.0, 0.004106253706, 0.003081898513] 4948 ).reshape((-1, 3)), 4949 "MP4(SDQ) CORRELATION ENERGY": -0.25063260, # vcc 4950 "MP4(T) CORRECTION ENERGY": -0.007755518242, # vcc 4951 "CISD CORRELATION ENERGY": -0.24016600239402, # vcc 4952 "QCISD CORRELATION ENERGY": -0.25077731041751, # vcc 4953 "QCISD(T) CORRECTION ENERGY": -0.00687323, # vcc 4954 "LCCD CORRELATION ENERGY": -0.2531942099, # p4n 4955 "LCCD SINGLES ENERGY": 0.0, 4956 "LCCD SAME-SPIN CORRELATION ENERGY": -0.053842594884, # fnocc 4957 "LCCD TOTAL GRADIENT": np.array( 4958 [0.0, 0.0, -0.001471171285, 0.0, -0.001391395837, 0.000735585643, 0.0, 0.001391395837, 0.000735585643] 4959 ).reshape((-1, 3)), 4960 "LCCSD CORRELATION ENERGY": -0.2553008820, # p4n 4961 "LCCSD SINGLES ENERGY": 0.0, 4962 "LCCSD SAME-SPIN CORRELATION ENERGY": -0.054321637599, # fnocc 4963 "CCD CORRELATION ENERGY": -0.24885097949989, # vcc 4964 "CCD SINGLES ENERGY": 0.0, 4965 "CCD SAME-SPIN CORRELATION ENERGY": -0.05375108, # vcc 4966 "CCD TOTAL GRADIENT": np.array( # vcc 4967 [[0.0, 0.0, -0.0038684502], [0.0, -0.0026251298, 0.0019342251], [0.0, 0.0026251298, 0.0019342251]] 4968 ), 4969 "CCSD CORRELATION ENERGY": -0.250330548844, 4970 "CCSD SINGLES ENERGY": 0.0, 4971 "CCSD SAME-SPIN CORRELATION ENERGY": -0.054051928864870, 4972 "CCSD TOTAL GRADIENT": np.array( 4973 [ 4974 0.0, 4975 0.0, 4976 -0.002486174824, 4977 0.0, 4978 -0.001923330621, 4979 0.001243087412, 4980 0.0, 4981 0.001923330621, 4982 0.001243087412, 4983 ] 4984 ).reshape((-1, 3)), 4985 "CCSD TOTAL HESSIAN": np.array( # vcc 4986 [ 4987 [ 4988 2.24316860e-03, 4989 0.00000000e00, 4990 0.00000000e00, 4991 -1.12158430e-03, 4992 0.00000000e00, 4993 0.00000000e00, 4994 -1.12158430e-03, 4995 0.00000000e00, 4996 0.00000000e00, 4997 ], 4998 [ 4999 0.00000000e00, 5000 6.92694865e-01, 5001 0.00000000e00, 5002 0.00000000e00, 5003 -3.46347433e-01, 5004 2.67302412e-01, 5005 0.00000000e00, 5006 -3.46347433e-01, 5007 -2.67302412e-01, 5008 ], 5009 [ 5010 0.00000000e00, 5011 0.00000000e00, 5012 4.64489488e-01, 5013 0.00000000e00, 5014 2.03993780e-01, 5015 -2.32244744e-01, 5016 0.00000000e00, 5017 -2.03993780e-01, 5018 -2.32244744e-01, 5019 ], 5020 [ 5021 -1.12158430e-03, 5022 0.00000000e00, 5023 0.00000000e00, 5024 1.23261320e-03, 5025 0.00000000e00, 5026 0.00000000e00, 5027 -1.11028900e-04, 5028 0.00000000e00, 5029 0.00000000e00, 5030 ], 5031 [ 5032 0.00000000e00, 5033 -3.46347433e-01, 5034 2.03993780e-01, 5035 0.00000000e00, 5036 3.79028763e-01, 5037 -2.35648096e-01, 5038 0.00000000e00, 5039 -3.26813308e-02, 5040 3.16543160e-02, 5041 ], 5042 [ 5043 0.00000000e00, 5044 2.67302412e-01, 5045 -2.32244744e-01, 5046 0.00000000e00, 5047 -2.35648096e-01, 5048 2.20278013e-01, 5049 0.00000000e00, 5050 -3.16543160e-02, 5051 1.19667307e-02, 5052 ], 5053 [ 5054 -1.12158430e-03, 5055 0.00000000e00, 5056 0.00000000e00, 5057 -1.11028900e-04, 5058 0.00000000e00, 5059 0.00000000e00, 5060 1.23261320e-03, 5061 0.00000000e00, 5062 0.00000000e00, 5063 ], 5064 [ 5065 0.00000000e00, 5066 -3.46347433e-01, 5067 -2.03993780e-01, 5068 0.00000000e00, 5069 -3.26813308e-02, 5070 -3.16543160e-02, 5071 0.00000000e00, 5072 3.79028763e-01, 5073 2.35648096e-01, 5074 ], 5075 [ 5076 0.00000000e00, 5077 -2.67302412e-01, 5078 -2.32244744e-01, 5079 0.00000000e00, 5080 3.16543160e-02, 5081 1.19667307e-02, 5082 0.00000000e00, 5083 2.35648096e-01, 5084 2.20278013e-01, 5085 ], 5086 ] 5087 ), 5088 "T(CCSD) CORRECTION ENERGY": -0.007366570060, # vcc 5089 "(T) CORRECTION ENERGY": -0.007096579721, 5090 "CCSD(T) TOTAL GRADIENT": np.array( # ncc fd 5091 [ 5092 [0.00000000000000, 0.00000000000000, 0.00065323185711], 5093 [0.00000000000000, -0.00035236679634, -0.00032661592856], 5094 [0.00000000000000, 0.00035236679634, -0.00032661592856], 5095 ] 5096 ), 5097 "CCSD(T) TOTAL HESSIAN": np.array( # ncc fd 5098 [ 5099 [ 5100 -0.000589405884, 5101 0.0, 5102 0.0, 5103 0.000294702942, 5104 0.0, 5105 0.0, 5106 0.000294702942, 5107 0.0, 5108 0.0, 5109 ], 5110 [ 5111 0.0, 5112 0.690892000177, 5113 0.0, 5114 0.0, 5115 -0.345446000089, 5116 0.267700971726, 5117 0.0, 5118 -0.345446000089, 5119 -0.267700971726, 5120 ], 5121 [ 5122 0.0, 5123 0.0, 5124 0.460262946323, 5125 0.0, 5126 0.204108329476, 5127 -0.230131473162, 5128 0.0, 5129 -0.204108329476, 5130 -0.230131473162, 5131 ], 5132 [ 5133 0.000294702942, 5134 0.0, 5135 0.0, 5136 -0.000024281097, 5137 0.0, 5138 0.0, 5139 -0.000270421845, 5140 0.0, 5141 0.0, 5142 ], 5143 [ 5144 0.0, 5145 -0.345446000089, 5146 0.204108329476, 5147 0.0, 5148 0.377790533687, 5149 -0.235904650601, 5150 0.0, 5151 -0.032344533598, 5152 0.031796321125, 5153 ], 5154 [ 5155 0.0, 5156 0.267700971726, 5157 -0.230131473162, 5158 0.0, 5159 -0.235904650601, 5160 0.218826959667, 5161 0.0, 5162 -0.031796321125, 5163 0.011304513494, 5164 ], 5165 [ 5166 0.000294702942, 5167 0.0, 5168 0.0, 5169 -0.000270421845, 5170 0.0, 5171 0.0, 5172 -0.000024281097, 5173 0.0, 5174 0.0, 5175 ], 5176 [ 5177 0.0, 5178 -0.345446000089, 5179 -0.204108329476, 5180 0.0, 5181 -0.032344533598, 5182 -0.031796321125, 5183 0.0, 5184 0.377790533687, 5185 0.235904650601, 5186 ], 5187 [ 5188 0.0, 5189 -0.267700971726, 5190 -0.230131473162, 5191 0.0, 5192 0.031796321125, 5193 0.011304513494, 5194 0.0, 5195 0.235904650601, 5196 0.218826959667, 5197 ], 5198 ] 5199 ), 5200 "A-(T) CORRECTION ENERGY": -0.007017918524544, # ncc 5201 "A-CCSD(T) TOTAL GRADIENT": np.array( # ccenergy fd 5202 [ 5203 [0.00000000000000, 0.00000000000000, 0.00057233082116], 5204 [0.00000000000000, -0.00038770405767, -0.00028616541058], 5205 [0.00000000000000, 0.00038770405767, -0.00028616541058], 5206 ] 5207 ), 5208 "CCSDT-1A CORRELATION ENERGY": -0.257751267313, # ecc 5209 "CCSDT-1A TOTAL GRADIENT": np.array( # ecc by psi fd STAR 5210 [ 5211 [0.00000000000000, 0.00000000000000, 0.00086210387602], 5212 [0.00000000000000, -0.00023280605874, -0.00043105193801], 5213 [0.00000000000000, 0.00023280605874, -0.00043105193801], 5214 ] 5215 ), 5216 "CCSDT-1A TOTAL HESSIAN": np.array( # mrcc 5217 [ 5218 [ 5219 -7.78035412e-04, 5220 0.00000000e00, 5221 0.00000000e00, 5222 3.89017706e-04, 5223 0.00000000e00, 5224 0.00000000e00, 5225 3.89017706e-04, 5226 0.00000000e00, 5227 0.00000000e00, 5228 ], 5229 [ 5230 0.00000000e00, 5231 6.90855814e-01, 5232 0.00000000e00, 5233 0.00000000e00, 5234 -3.45427907e-01, 5235 2.67759669e-01, 5236 0.00000000e00, 5237 -3.45427907e-01, 5238 -2.67759669e-01, 5239 ], 5240 [ 5241 0.00000000e00, 5242 0.00000000e00, 5243 4.59961661e-01, 5244 0.00000000e00, 5245 2.04153847e-01, 5246 -2.29980830e-01, 5247 0.00000000e00, 5248 -2.04153847e-01, 5249 -2.29980830e-01, 5250 ], 5251 [ 5252 3.89017706e-04, 5253 0.00000000e00, 5254 0.00000000e00, 5255 -1.13247422e-04, 5256 0.00000000e00, 5257 0.00000000e00, 5258 -2.75770284e-04, 5259 0.00000000e00, 5260 0.00000000e00, 5261 ], 5262 [ 5263 0.00000000e00, 5264 -3.45427907e-01, 5265 2.04153847e-01, 5266 0.00000000e00, 5267 3.77721655e-01, 5268 -2.35956758e-01, 5269 0.00000000e00, 5270 -3.22937484e-02, 5271 3.18029110e-02, 5272 ], 5273 [ 5274 0.00000000e00, 5275 2.67759669e-01, 5276 -2.29980830e-01, 5277 0.00000000e00, 5278 -2.35956758e-01, 5279 2.18732769e-01, 5280 0.00000000e00, 5281 -3.18029110e-02, 5282 1.12480613e-02, 5283 ], 5284 [ 5285 3.89017706e-04, 5286 0.00000000e00, 5287 0.00000000e00, 5288 -2.75770284e-04, 5289 0.00000000e00, 5290 0.00000000e00, 5291 -1.13247422e-04, 5292 0.00000000e00, 5293 0.00000000e00, 5294 ], 5295 [ 5296 0.00000000e00, 5297 -3.45427907e-01, 5298 -2.04153847e-01, 5299 0.00000000e00, 5300 -3.22937484e-02, 5301 -3.18029110e-02, 5302 0.00000000e00, 5303 3.77721655e-01, 5304 2.35956758e-01, 5305 ], 5306 [ 5307 0.00000000e00, 5308 -2.67759669e-01, 5309 -2.29980830e-01, 5310 0.00000000e00, 5311 3.18029110e-02, 5312 1.12480613e-02, 5313 0.00000000e00, 5314 2.35956758e-01, 5315 2.18732769e-01, 5316 ], 5317 ] 5318 ), 5319 "CCSDT-1B CORRELATION ENERGY": -0.257755250971, # ecc 5320 "CCSDT-1B TOTAL GRADIENT": np.array( # ecc by psi fd STAR 5321 [ 5322 [0.00000000000000, 0.00000000000000, 0.00086535505446], 5323 [0.00000000000000, -0.00023045568589, -0.00043267752723], 5324 [0.00000000000000, 0.00023045568589, -0.00043267752723], 5325 ] 5326 ), 5327 "CCSDT-2 CORRELATION ENERGY": -0.257108846844, # vcc 5328 "CCSDT-2 TOTAL GRADIENT": np.array( # ecc by psi fd STAR 5329 [ 5330 [0.00000000000000, 0.00000000000000, 0.00049220649666], 5331 [0.00000000000000, -0.00043758137368, -0.00024610324833], 5332 [0.00000000000000, 0.00043758137368, -0.00024610324833], 5333 ] 5334 ), 5335 "CCSDT-3 CORRELATION ENERGY": -0.25713217826377, # vcc 5336 "CCSDT-3 TOTAL GRADIENT": np.array( # ecc by psi fd STAR 5337 [ 5338 [0.00000000000000, 0.00000000000000, 0.00051263693668], 5339 [0.00000000000000, -0.00042772129404, -0.00025631846834], 5340 [0.00000000000000, 0.00042772129404, -0.00025631846834], 5341 ] 5342 ), 5343 "CCSDT-3 TOTAL HESSIAN": np.array( # mrcc 5344 [ 5345 [-0.000462718541, 0.0, 0.0, 0.00023135927, 0.0, 0.0, 0.00023135927, 0.0, 0.0], 5346 [ 5347 0.0, 5348 0.690863579709, 5349 0.0, 5350 0.0, 5351 -0.345431789855, 5352 0.26764066777, 5353 0.0, 5354 -0.345431789855, 5355 -0.26764066777, 5356 ], 5357 [ 5358 0.0, 5359 0.0, 5360 0.460459119187, 5361 0.0, 5362 0.204125984085, 5363 -0.230229559594, 5364 0.0, 5365 -0.204125984085, 5366 -0.230229559594, 5367 ], 5368 [0.00023135927, 0.0, 0.0, 0.000033666172, 0.0, 0.0, -0.000265025443, 0.0, 0.0], 5369 [ 5370 0.0, 5371 -0.345431789855, 5372 0.204125984085, 5373 0.0, 5374 0.377813669112, 5375 -0.235883325927, 5376 0.0, 5377 -0.032381879257, 5378 0.031757341842, 5379 ], 5380 [ 5381 0.0, 5382 0.26764066777, 5383 -0.230229559594, 5384 0.0, 5385 -0.235883325927, 5386 0.218879113252, 5387 0.0, 5388 -0.031757341842, 5389 0.011350446342, 5390 ], 5391 [0.00023135927, 0.0, 0.0, -0.000265025443, 0.0, 0.0, 0.000033666172, 0.0, 0.0], 5392 [ 5393 0.0, 5394 -0.345431789855, 5395 -0.204125984085, 5396 0.0, 5397 -0.032381879257, 5398 -0.031757341842, 5399 0.0, 5400 0.377813669112, 5401 0.235883325927, 5402 ], 5403 [ 5404 0.0, 5405 -0.26764066777, 5406 -0.230229559594, 5407 0.0, 5408 0.031757341842, 5409 0.011350446342, 5410 0.0, 5411 0.235883325927, 5412 0.218879113252, 5413 ], 5414 ] 5415 ), 5416 "CCSDT CORRELATION ENERGY": -0.257494892048411, # ncc 5417 "CCSDT TOTAL GRADIENT": np.array( 5418 [ # ecc 5419 0.000000000000000, 5420 0.000000000000000, 5421 0.000614598836608, 5422 0.000000000000000, 5423 -0.000362082670346, 5424 -0.000307299418304, 5425 0.000000000000000, 5426 0.000362082670346, 5427 -0.000307299418304, 5428 ] 5429 ).reshape((-1, 3)), 5430 "CCSDT TOTAL HESSIAN": np.array( # ecc 5431 [ 5432 [ 5433 -5.54525900e-04, 5434 0.00000000e00, 5435 0.00000000e00, 5436 2.77262900e-04, 5437 0.00000000e00, 5438 0.00000000e00, 5439 2.77262900e-04, 5440 0.00000000e00, 5441 0.00000000e00, 5442 ], 5443 [ 5444 0.00000000e00, 5445 6.90642317e-01, 5446 0.00000000e00, 5447 0.00000000e00, 5448 -3.45321159e-01, 5449 2.67590889e-01, 5450 0.00000000e00, 5451 -3.45321159e-01, 5452 -2.67590889e-01, 5453 ], 5454 [ 5455 0.00000000e00, 5456 0.00000000e00, 5457 4.60364322e-01, 5458 0.00000000e00, 5459 2.04091988e-01, 5460 -2.30182161e-01, 5461 0.00000000e00, 5462 -2.04091988e-01, 5463 -2.30182161e-01, 5464 ], 5465 [ 5466 2.77262900e-04, 5467 0.00000000e00, 5468 0.00000000e00, 5469 -1.21557000e-05, 5470 0.00000000e00, 5471 0.00000000e00, 5472 -2.65107200e-04, 5473 0.00000000e00, 5474 0.00000000e00, 5475 ], 5476 [ 5477 0.00000000e00, 5478 -3.45321159e-01, 5479 2.04091988e-01, 5480 0.00000000e00, 5481 3.77718239e-01, 5482 -2.35841439e-01, 5483 0.00000000e00, 5484 -3.23970809e-02, 5485 3.17494501e-02, 5486 ], 5487 [ 5488 0.00000000e00, 5489 2.67590889e-01, 5490 -2.30182161e-01, 5491 0.00000000e00, 5492 -2.35841439e-01, 5493 2.18813058e-01, 5494 0.00000000e00, 5495 -3.17494501e-02, 5496 1.13691031e-02, 5497 ], 5498 [ 5499 2.77262900e-04, 5500 0.00000000e00, 5501 0.00000000e00, 5502 -2.65107200e-04, 5503 0.00000000e00, 5504 0.00000000e00, 5505 -1.21557000e-05, 5506 0.00000000e00, 5507 0.00000000e00, 5508 ], 5509 [ 5510 0.00000000e00, 5511 -3.45321159e-01, 5512 -2.04091988e-01, 5513 0.00000000e00, 5514 -3.23970809e-02, 5515 -3.17494501e-02, 5516 0.00000000e00, 5517 3.77718239e-01, 5518 2.35841439e-01, 5519 ], 5520 [ 5521 0.00000000e00, 5522 -2.67590889e-01, 5523 -2.30182161e-01, 5524 0.00000000e00, 5525 3.17494501e-02, 5526 1.13691031e-02, 5527 0.00000000e00, 5528 2.35841439e-01, 5529 2.18813058e-01, 5530 ], 5531 ] 5532 ), 5533 "[Q] CORRECTION ENERGY": -0.000151213601440, # ncc 5534 "(Q) CORRECTION ENERGY": -0.000368016662584, # ncc 5535 "CCSDTQ CORRELATION ENERGY": -0.257824320323573, # ncc 5536 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 5537 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 5538 }, 5539 }, 5540 { 5541 "meta": { 5542 "system": "bh3p", 5543 "basis": "cc-pvdz", 5544 "scf_type": "pk", 5545 "reference": "uhf", 5546 "fcae": "fc", 5547 "corl_type": "conv", 5548 }, 5549 "data": { 5550 "HF TOTAL ENERGY": _scf_bh3p_dz_pk_uhf, 5551 "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_pk_uhf, 5552 "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_pk_uhf, 5553 "MP2 CORRELATION ENERGY": -0.058423513790, 5554 "MP2 SINGLES ENERGY": 0.0, 5555 "MP2 SAME-SPIN CORRELATION ENERGY": -0.001767468898, 5556 "MP2 TOTAL GRADIENT": np.array( 5557 # switched sign from unkn origin 5558 [ 5559 0.000000000000000, 5560 0.000000000000000, 5561 0.012305278627642, 5562 0.000000000000000, 5563 0.000000000000000, 5564 -0.011851332672482, 5565 0.000000000000000, 5566 0.010327045553422, 5567 -0.000226972977580, 5568 0.000000000000000, 5569 -0.010327045553422, 5570 -0.000226972977580, 5571 ] 5572 ).reshape((-1, 3)), 5573 "MP2 TOTAL HESSIAN": np.array( # cfour 5574 [ 5575 [ 5576 3.34735620e-03, 5577 0.00000000e00, 5578 0.00000000e00, 5579 -3.92156600e-03, 5580 0.00000000e00, 5581 0.00000000e00, 5582 2.87104900e-04, 5583 0.00000000e00, 5584 0.00000000e00, 5585 2.87104900e-04, 5586 0.00000000e00, 5587 0.00000000e00, 5588 ], 5589 [ 5590 0.00000000e00, 5591 3.25884470e-03, 5592 0.00000000e00, 5593 0.00000000e00, 5594 -3.78117870e-03, 5595 0.00000000e00, 5596 0.00000000e00, 5597 2.61167000e-04, 5598 4.35841400e-04, 5599 0.00000000e00, 5600 2.61167000e-04, 5601 -4.35841400e-04, 5602 ], 5603 [ 5604 0.00000000e00, 5605 0.00000000e00, 5606 2.15996143e-01, 5607 0.00000000e00, 5608 0.00000000e00, 5609 -2.13938386e-01, 5610 0.00000000e00, 5611 1.11245210e-03, 5612 -1.02887840e-03, 5613 0.00000000e00, 5614 -1.11245210e-03, 5615 -1.02887840e-03, 5616 ], 5617 [ 5618 -3.92156600e-03, 5619 0.00000000e00, 5620 0.00000000e00, 5621 4.26586180e-03, 5622 0.00000000e00, 5623 0.00000000e00, 5624 -1.72147900e-04, 5625 0.00000000e00, 5626 0.00000000e00, 5627 -1.72147900e-04, 5628 0.00000000e00, 5629 0.00000000e00, 5630 ], 5631 [ 5632 0.00000000e00, 5633 -3.78117870e-03, 5634 0.00000000e00, 5635 0.00000000e00, 5636 4.18188010e-03, 5637 0.00000000e00, 5638 0.00000000e00, 5639 -2.00350700e-04, 5640 8.01285000e-05, 5641 0.00000000e00, 5642 -2.00350700e-04, 5643 -8.01285000e-05, 5644 ], 5645 [ 5646 0.00000000e00, 5647 0.00000000e00, 5648 -2.13938386e-01, 5649 0.00000000e00, 5650 0.00000000e00, 5651 2.14114521e-01, 5652 0.00000000e00, 5653 1.83716000e-05, 5654 -8.80676000e-05, 5655 0.00000000e00, 5656 -1.83716000e-05, 5657 -8.80676000e-05, 5658 ], 5659 [ 5660 2.87104900e-04, 5661 0.00000000e00, 5662 0.00000000e00, 5663 -1.72147900e-04, 5664 0.00000000e00, 5665 0.00000000e00, 5666 -7.41277320e-03, 5667 0.00000000e00, 5668 0.00000000e00, 5669 7.29781620e-03, 5670 0.00000000e00, 5671 0.00000000e00, 5672 ], 5673 [ 5674 0.00000000e00, 5675 2.61167000e-04, 5676 1.11245210e-03, 5677 0.00000000e00, 5678 -2.00350700e-04, 5679 1.83716000e-05, 5680 0.00000000e00, 5681 4.11361597e-01, 5682 -8.23396800e-04, 5683 0.00000000e00, 5684 -4.11422413e-01, 5685 -3.07426900e-04, 5686 ], 5687 [ 5688 0.00000000e00, 5689 4.35841400e-04, 5690 -1.02887840e-03, 5691 0.00000000e00, 5692 8.01285000e-05, 5693 -8.80676000e-05, 5694 0.00000000e00, 5695 -8.23396800e-04, 5696 -4.65210960e-03, 5697 0.00000000e00, 5698 3.07426900e-04, 5699 5.76905560e-03, 5700 ], 5701 [ 5702 2.87104900e-04, 5703 0.00000000e00, 5704 0.00000000e00, 5705 -1.72147900e-04, 5706 0.00000000e00, 5707 0.00000000e00, 5708 7.29781620e-03, 5709 0.00000000e00, 5710 0.00000000e00, 5711 -7.41277320e-03, 5712 0.00000000e00, 5713 0.00000000e00, 5714 ], 5715 [ 5716 0.00000000e00, 5717 2.61167000e-04, 5718 -1.11245210e-03, 5719 0.00000000e00, 5720 -2.00350700e-04, 5721 -1.83716000e-05, 5722 0.00000000e00, 5723 -4.11422413e-01, 5724 3.07426900e-04, 5725 0.00000000e00, 5726 4.11361597e-01, 5727 8.23396800e-04, 5728 ], 5729 [ 5730 0.00000000e00, 5731 -4.35841400e-04, 5732 -1.02887840e-03, 5733 0.00000000e00, 5734 -8.01285000e-05, 5735 -8.80676000e-05, 5736 0.00000000e00, 5737 -3.07426900e-04, 5738 5.76905560e-03, 5739 0.00000000e00, 5740 8.23396800e-04, 5741 -4.65210960e-03, 5742 ], 5743 ] 5744 ), 5745 "MP3 CORRELATION ENERGY": -0.07375810, # occ 5746 "MP3 SINGLES ENERGY": 0.0, 5747 "MP3 SAME-SPIN CORRELATION ENERGY": -0.00220392, # occ 5748 "MP3 TOTAL GRADIENT": np.array( 5749 [ 5750 0.0, 5751 0.0, 5752 0.009100318483, 5753 0.0, 5754 0.0, 5755 -0.008860556313, 5756 0.0, 5757 0.012722119397, 5758 -0.000119881085, 5759 0.0, 5760 -0.012722119397, 5761 -0.000119881085, 5762 ] 5763 ).reshape((-1, 3)), 5764 "MP4(SDQ) CORRELATION ENERGY": -0.07825006, # vcc only 5765 "MP4(T) CORRECTION ENERGY": -0.000237348957, # vcc only 5766 "CISD CORRELATION ENERGY": -0.07917581082828, # vcc 5767 "QCISD CORRELATION ENERGY": -0.08117897504733, # vcc 5768 "QCISD(T) CORRECTION ENERGY": -0.00060269, # vcc only 5769 "LCCD CORRELATION ENERGY": -0.0824313452, # p4n 5770 "LCCD SINGLES ENERGY": 0.0, 5771 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0022532590, # occ 5772 "LCCD TOTAL GRADIENT": np.array( 5773 [ 5774 0.0, 5775 0.0, 5776 0.004402112418, 5777 0.0, 5778 0.0, 5779 -0.004307902536, 5780 0.0, 5781 0.015259701356, 5782 -0.000047104941, 5783 0.0, 5784 -0.015259701356, 5785 -0.000047104941, 5786 ] 5787 ).reshape((-1, 3)), 5788 "LCCSD CORRELATION ENERGY": -0.0837903430, # p4n 5789 "LCCSD SINGLES ENERGY": 0.0, 5790 "LCCSD SAME-SPIN CORRELATION ENERGY": -0.0022897, # vcc 5791 "CCD CORRELATION ENERGY": -0.08014654379229, # vcc 5792 "CCD SINGLES ENERGY": 0.0, 5793 "CCD SAME-SPIN CORRELATION ENERGY": -0.0022032, # vcc 5794 "CCD TOTAL GRADIENT": np.array( # vcc 5795 [ 5796 [0.0, 0.0, 0.0061586096], 5797 [0.0, 0.0, -0.0059576188], 5798 [0.0, 0.0144468804, -0.0001004954], 5799 [0.0, -0.0144468804, -0.0001004954], 5800 ] 5801 ), 5802 "CCSD CORRELATION ENERGY": -0.08117105566, 5803 "CCSD SINGLES ENERGY": 0.0, 5804 "CCSD SAME-SPIN CORRELATION ENERGY": -0.002231965267, 5805 "CCSD TOTAL GRADIENT": np.array( 5806 [ 5807 0.0, 5808 0.0, 5809 0.00496423512, 5810 0.0, 5811 0.0, 5812 -0.004814203262, 5813 0.0, 5814 0.014877060204, 5815 -0.000075015929, 5816 0.0, 5817 -0.014877060204, 5818 -0.000075015929, 5819 ] 5820 ).reshape((-1, 3)), 5821 "CCSD TOTAL HESSIAN": np.array( # vcc 5822 [ 5823 [ 5824 6.58519500e-04, 5825 0.00000000e00, 5826 0.00000000e00, 5827 -1.09716090e-03, 5828 0.00000000e00, 5829 0.00000000e00, 5830 2.19320700e-04, 5831 0.00000000e00, 5832 0.00000000e00, 5833 2.19320700e-04, 5834 0.00000000e00, 5835 0.00000000e00, 5836 ], 5837 [ 5838 0.00000000e00, 5839 6.18973300e-04, 5840 0.00000000e00, 5841 0.00000000e00, 5842 -9.89916500e-04, 5843 0.00000000e00, 5844 0.00000000e00, 5845 1.85471600e-04, 5846 4.42369000e-04, 5847 0.00000000e00, 5848 1.85471600e-04, 5849 -4.42369000e-04, 5850 ], 5851 [ 5852 0.00000000e00, 5853 0.00000000e00, 5854 2.06191545e-01, 5855 0.00000000e00, 5856 0.00000000e00, 5857 -2.04510095e-01, 5858 0.00000000e00, 5859 1.15490300e-03, 5860 -8.40725200e-04, 5861 0.00000000e00, 5862 -1.15490300e-03, 5863 -8.40725200e-04, 5864 ], 5865 [ 5866 -1.09716090e-03, 5867 0.00000000e00, 5868 0.00000000e00, 5869 1.38536200e-03, 5870 0.00000000e00, 5871 0.00000000e00, 5872 -1.44100500e-04, 5873 0.00000000e00, 5874 0.00000000e00, 5875 -1.44100500e-04, 5876 0.00000000e00, 5877 0.00000000e00, 5878 ], 5879 [ 5880 0.00000000e00, 5881 -9.89916500e-04, 5882 0.00000000e00, 5883 0.00000000e00, 5884 1.31932370e-03, 5885 0.00000000e00, 5886 0.00000000e00, 5887 -1.64703600e-04, 5888 5.07376000e-05, 5889 0.00000000e00, 5890 -1.64703600e-04, 5891 -5.07376000e-05, 5892 ], 5893 [ 5894 0.00000000e00, 5895 0.00000000e00, 5896 -2.04510095e-01, 5897 0.00000000e00, 5898 0.00000000e00, 5899 2.04625444e-01, 5900 0.00000000e00, 5901 1.61035900e-04, 5902 -5.76744000e-05, 5903 0.00000000e00, 5904 -1.61035900e-04, 5905 -5.76744000e-05, 5906 ], 5907 [ 5908 2.19320700e-04, 5909 0.00000000e00, 5910 0.00000000e00, 5911 -1.44100500e-04, 5912 0.00000000e00, 5913 0.00000000e00, 5914 -1.06335912e-02, 5915 0.00000000e00, 5916 0.00000000e00, 5917 1.05583709e-02, 5918 0.00000000e00, 5919 0.00000000e00, 5920 ], 5921 [ 5922 0.00000000e00, 5923 1.85471600e-04, 5924 1.15490300e-03, 5925 0.00000000e00, 5926 -1.64703600e-04, 5927 1.61035900e-04, 5928 0.00000000e00, 5929 4.07395303e-01, 5930 -9.04522700e-04, 5931 0.00000000e00, 5932 -4.07416071e-01, 5933 -4.11416200e-04, 5934 ], 5935 [ 5936 0.00000000e00, 5937 4.42369000e-04, 5938 -8.40725200e-04, 5939 0.00000000e00, 5940 5.07376000e-05, 5941 -5.76744000e-05, 5942 0.00000000e00, 5943 -9.04522700e-04, 5944 -8.14010510e-03, 5945 0.00000000e00, 5946 4.11416200e-04, 5947 9.03850480e-03, 5948 ], 5949 [ 5950 2.19320700e-04, 5951 0.00000000e00, 5952 0.00000000e00, 5953 -1.44100500e-04, 5954 0.00000000e00, 5955 0.00000000e00, 5956 1.05583709e-02, 5957 0.00000000e00, 5958 0.00000000e00, 5959 -1.06335912e-02, 5960 0.00000000e00, 5961 0.00000000e00, 5962 ], 5963 [ 5964 0.00000000e00, 5965 1.85471600e-04, 5966 -1.15490300e-03, 5967 0.00000000e00, 5968 -1.64703600e-04, 5969 -1.61035900e-04, 5970 0.00000000e00, 5971 -4.07416071e-01, 5972 4.11416200e-04, 5973 0.00000000e00, 5974 4.07395303e-01, 5975 9.04522700e-04, 5976 ], 5977 [ 5978 0.00000000e00, 5979 -4.42369000e-04, 5980 -8.40725200e-04, 5981 0.00000000e00, 5982 -5.07376000e-05, 5983 -5.76744000e-05, 5984 0.00000000e00, 5985 -4.11416200e-04, 5986 9.03850480e-03, 5987 0.00000000e00, 5988 9.04522700e-04, 5989 -8.14010510e-03, 5990 ], 5991 ] 5992 ), 5993 "T(CCSD) CORRECTION ENERGY": -0.000606865286, # vcc 5994 "(T) CORRECTION ENERGY": -0.00060401, 5995 "CCSD(T) TOTAL GRADIENT": np.array( # vcc fd 5996 [ 5997 [0.00000000000000, 0.00000000000000, 0.00446268840416], 5998 [0.00000000000000, 0.00000000000000, -0.00439493294278], 5999 [0.00000000000000, 0.01495635291373, -0.00003387773069], 6000 [0.00000000000000, -0.01495635291373, -0.00003387773069], 6001 ] 6002 ), 6003 "CCSD(T) TOTAL HESSIAN": np.array( # vcc fd 6004 [ 6005 [ 6006 0.000493717382, 6007 0.0, 6008 0.0, 6009 -0.00091720077, 6010 0.0, 6011 0.0, 6012 0.000211741694, 6013 0.0, 6014 0.0, 6015 0.000211741694, 6016 0.0, 6017 0.0, 6018 ], 6019 [ 6020 0.0, 6021 0.000457061127, 6022 0.0, 6023 0.0, 6024 -0.000812917213, 6025 0.0, 6026 0.0, 6027 0.000177928043, 6028 0.000438798747, 6029 0.0, 6030 0.000177928043, 6031 -0.000438798747, 6032 ], 6033 [ 6034 0.0, 6035 0.0, 6036 0.206046933798, 6037 0.0, 6038 0.0, 6039 -0.204504540896, 6040 0.0, 6041 0.001278605784, 6042 -0.000771196451, 6043 0.0, 6044 -0.001278605784, 6045 -0.000771196451, 6046 ], 6047 [ 6048 -0.00091720077, 6049 0.0, 6050 0.0, 6051 0.001205452004, 6052 0.0, 6053 0.0, 6054 -0.000144125617, 6055 0.0, 6056 0.0, 6057 -0.000144125617, 6058 0.0, 6059 0.0, 6060 ], 6061 [ 6062 0.0, 6063 -0.000812917213, 6064 0.0, 6065 0.0, 6066 0.001141063782, 6067 0.0, 6068 0.0, 6069 -0.000164073285, 6070 0.000047332929, 6071 0.0, 6072 -0.000164073285, 6073 -0.000047332929, 6074 ], 6075 [ 6076 0.0, 6077 0.0, 6078 -0.204504540896, 6079 0.0, 6080 0.0, 6081 0.204650897031, 6082 0.0, 6083 0.000135987404, 6084 -0.000073178067, 6085 0.0, 6086 -0.000135987404, 6087 -0.000073178067, 6088 ], 6089 [ 6090 0.000211741694, 6091 0.0, 6092 0.0, 6093 -0.000144125617, 6094 0.0, 6095 0.0, 6096 -0.010686239837, 6097 0.0, 6098 0.0, 6099 0.01061862376, 6100 0.0, 6101 0.0, 6102 ], 6103 [ 6104 0.0, 6105 0.000177928043, 6106 0.001278605784, 6107 0.0, 6108 -0.000164073285, 6109 0.000135987404, 6110 0.0, 6111 0.407325954394, 6112 -0.000950362432, 6113 0.0, 6114 -0.407339809152, 6115 -0.000464230756, 6116 ], 6117 [ 6118 0.0, 6119 0.000438798747, 6120 -0.000771196451, 6121 0.0, 6122 0.000047332929, 6123 -0.000073178067, 6124 0.0, 6125 -0.000950362432, 6126 -0.008256200737, 6127 0.0, 6128 0.000464230756, 6129 0.009100575256, 6130 ], 6131 [ 6132 0.000211741694, 6133 0.0, 6134 0.0, 6135 -0.000144125617, 6136 0.0, 6137 0.0, 6138 0.01061862376, 6139 0.0, 6140 0.0, 6141 -0.010686239837, 6142 0.0, 6143 0.0, 6144 ], 6145 [ 6146 0.0, 6147 0.000177928043, 6148 -0.001278605784, 6149 0.0, 6150 -0.000164073285, 6151 -0.000135987404, 6152 0.0, 6153 -0.407339809152, 6154 0.000464230756, 6155 0.0, 6156 0.407325954394, 6157 0.000950362432, 6158 ], 6159 [ 6160 0.0, 6161 -0.000438798747, 6162 -0.000771196451, 6163 0.0, 6164 -0.000047332929, 6165 -0.000073178067, 6166 0.0, 6167 -0.000464230756, 6168 0.009100575256, 6169 0.0, 6170 0.000950362432, 6171 -0.008256200737, 6172 ], 6173 ] 6174 ), 6175 "CCSDT-1A CORRELATION ENERGY": -0.081774257938, # ecc 6176 "CCSDT-1B CORRELATION ENERGY": -0.081772270576, # ecc 6177 "CCSDT-2 CORRELATION ENERGY": -0.081772292290, # ecc 6178 "CCSDT-3 CORRELATION ENERGY": -0.08177701734273, # vcc 6179 "CCSDT CORRELATION ENERGY": -0.08208821205578, # vcc 6180 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 6181 # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), 6182 }, 6183 }, 6184 { 6185 "meta": { 6186 "system": "nh2", 6187 "basis": "aug-cc-pvdz", 6188 "scf_type": "pk", 6189 "reference": "uhf", 6190 "fcae": "fc", 6191 "corl_type": "conv", 6192 }, 6193 "data": { 6194 "HF TOTAL ENERGY": _scf_nh2_adz_pk_uhf, 6195 "HF TOTAL GRADIENT": _grad_scf_nh2_adz_pk_uhf, 6196 "HF TOTAL HESSIAN": _hess_scf_nh2_adz_pk_uhf, 6197 "MP2 CORRELATION ENERGY": -0.15242755400188052, 6198 "MP2 SINGLES ENERGY": 0.0, 6199 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03445360441348938, 6200 "MP2 TOTAL GRADIENT": np.array( 6201 [ 6202 0.0, 6203 0.0, 6204 0.026279427993, 6205 0.0, 6206 0.013998590506, 6207 -0.013139713997, 6208 0.0, 6209 -0.013998590506, 6210 -0.013139713997, 6211 ] 6212 ).reshape((-1, 3)), 6213 "MP2 TOTAL HESSIAN": np.array( # cfour 6214 [ 6215 [-0.02266258, 0.0, 0.0, 0.01133129, 0.0, 0.0, 0.01133129, 0.0, 0.0], 6216 [0.0, 0.62640007, 0.0, 0.0, -0.31320003, 0.24902164, 0.0, -0.31320003, -0.24902164], 6217 [0.0, 0.0, 0.39927018, 0.0, 0.19168818, -0.19963509, 0.0, -0.19168818, -0.19963509], 6218 [0.01133129, 0.0, 0.0, -0.01029722, 0.0, 0.0, -0.00103408, 0.0, 0.0], 6219 [0.0, -0.31320003, 0.19168818, 0.0, 0.3403478, -0.22035491, 0.0, -0.02714777, 0.02866673], 6220 [0.0, 0.24902164, -0.19963509, 0.0, -0.22035491, 0.19072649, 0.0, -0.02866673, 0.0089086], 6221 [0.01133129, 0.0, 0.0, -0.00103408, 0.0, 0.0, -0.01029722, 0.0, 0.0], 6222 [0.0, -0.31320003, -0.19168818, 0.0, -0.02714777, -0.02866673, 0.0, 0.3403478, 0.22035491], 6223 [0.0, -0.24902164, -0.19963509, 0.0, 0.02866673, 0.0089086, 0.0, 0.22035491, 0.19072649], 6224 ] 6225 ), 6226 "MP3 CORRELATION ENERGY": -0.16862935, # occ 6227 "MP3 SINGLES ENERGY": 0.0, 6228 "MP3 SAME-SPIN CORRELATION ENERGY": -0.03463618, # occ 6229 "MP3 TOTAL GRADIENT": np.array( 6230 [0.0, 0.0, 0.027862081662, 0.0, 0.014906293724, -0.013931040831, 0.0, -0.014906293724, -0.013931040831] 6231 ).reshape((-1, 3)), 6232 "MP4(SDQ) CORRELATION ENERGY": -0.17088317, # vcc only 6233 "MP4(T) CORRECTION ENERGY": -0.003237304648, # vcc only 6234 "CISD CORRELATION ENERGY": -0.16574719763576, # vcc 6235 "QCISD CORRELATION ENERGY": -0.17187325792329, # vcc 6236 "QCISD(T) CORRECTION ENERGY": -0.00368626, # vcc only 6237 "LCCD CORRELATION ENERGY": -0.1747537294, # p4n 6238 "LCCD SINGLES ENERGY": 0.0, 6239 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0334378864, # occ 6240 "LCCD TOTAL GRADIENT": np.array( 6241 [0.0, 0.0, 0.031468252099, 0.0, 0.017115261595, -0.015734126049, 0.0, -0.017115261595, -0.015734126049] 6242 ).reshape((-1, 3)), 6243 "LCCSD CORRELATION ENERGY": -0.1763496376, # p4n 6244 "LCCSD SINGLES ENERGY": 0.0, 6245 "LCCSD SAME-SPIN CORRELATION ENERGY": -0.0337624, # vcc 6246 "CCD CORRELATION ENERGY": -0.17052107838019, # vcc 6247 "CCD SINGLES ENERGY": 0.0, 6248 "CCD SAME-SPIN CORRELATION ENERGY": -0.033058, # vcc 6249 "CCD TOTAL GRADIENT": np.array( # vcc by psi findif 6250 [[0.0, 0.0, 0.02892979], [0.0, 0.01570148, -0.01446489], [0.0, -0.01570148, -0.01446489]] 6251 ), 6252 "CCSD CORRELATION ENERGY": -0.1716495276047496, # mrcc 6253 "CCSD SINGLES ENERGY": 0.0, 6254 "CCSD SAME-SPIN CORRELATION ENERGY": -0.033248190929062, 6255 "CCSD TOTAL GRADIENT": np.array( 6256 [ 6257 0.0, 6258 0.0, 6259 0.030055915902, 6260 0.0, 6261 0.016307167756, 6262 -0.015027957951, 6263 0.0, 6264 -0.016307167756, 6265 -0.015027957951, 6266 ] 6267 ).reshape((-1, 3)), 6268 "CCSD TOTAL HESSIAN": np.array( # vcc 6269 [ 6270 [-0.02591931, 0.0, 0.0, 0.01295966, 0.0, 0.0, 0.01295966, 0.0, 0.0], 6271 [0.0, 0.6170188, 0.0, 0.0, -0.3085094, 0.24667188, 0.0, -0.3085094, -0.24667188], 6272 [0.0, 0.0, 0.39656797, 0.0, 0.19003804, -0.19828399, 0.0, -0.19003804, -0.19828399], 6273 [0.01295966, 0.0, 0.0, -0.01187521, 0.0, 0.0, -0.00108444, 0.0, 0.0], 6274 [0.0, -0.3085094, 0.19003804, 0.0, 0.33664846, -0.21835496, 0.0, -0.02813906, 0.02831692], 6275 [0.0, 0.24667188, -0.19828399, 0.0, -0.21835496, 0.1883856, 0.0, -0.02831692, 0.00989838], 6276 [0.01295966, 0.0, 0.0, -0.00108444, 0.0, 0.0, -0.01187521, 0.0, 0.0], 6277 [0.0, -0.3085094, -0.19003804, 0.0, -0.02813906, -0.02831692, 0.0, 0.33664846, 0.21835496], 6278 [0.0, -0.24667188, -0.19828399, 0.0, 0.02831692, 0.00989838, 0.0, 0.21835496, 0.1883856], 6279 ] 6280 ), 6281 "T(CCSD) CORRECTION ENERGY": -0.003956941783, # vcc 6282 "(T) CORRECTION ENERGY": -0.00381116, 6283 "CCSD(T) TOTAL GRADIENT": np.array( # vcc fd 6284 [ 6285 [0.00000000000000, 0.00000000000000, 0.03193430184375], 6286 [0.00000000000000, 0.01730212130253, -0.01596715092187], 6287 [0.00000000000000, -0.01730212130253, -0.01596715092187], 6288 ] 6289 ), 6290 "CCSD(T) TOTAL HESSIAN": np.array( # vcc fd 6291 [ 6292 [ 6293 -0.027539040923, 6294 0.0, 6295 0.0, 6296 0.013769520462, 6297 0.0, 6298 0.0, 6299 0.013769520462, 6300 0.0, 6301 0.0, 6302 ], 6303 [ 6304 0.0, 6305 0.615442549333, 6306 0.0, 6307 0.0, 6308 -0.307721274667, 6309 0.246688641005, 6310 0.0, 6311 -0.307721274667, 6312 -0.246688641005, 6313 ], 6314 [ 6315 0.0, 6316 0.0, 6317 0.39351580275, 6318 0.0, 6319 0.189939555413, 6320 -0.196757901375, 6321 0.0, 6322 -0.189939555413, 6323 -0.196757901375, 6324 ], 6325 [ 6326 0.013769520462, 6327 0.0, 6328 0.0, 6329 -0.012609341037, 6330 0.0, 6331 0.0, 6332 -0.001160179424, 6333 0.0, 6334 0.0, 6335 ], 6336 [ 6337 0.0, 6338 -0.307721274667, 6339 0.189939555413, 6340 0.0, 6341 0.335534419601, 6342 -0.218314098209, 6343 0.0, 6344 -0.027813144934, 6345 0.028374542796, 6346 ], 6347 [ 6348 0.0, 6349 0.246688641005, 6350 -0.196757901375, 6351 0.0, 6352 -0.218314098209, 6353 0.187299796614, 6354 0.0, 6355 -0.028374542796, 6356 0.009458104761, 6357 ], 6358 [ 6359 0.013769520462, 6360 0.0, 6361 0.0, 6362 -0.001160179424, 6363 0.0, 6364 0.0, 6365 -0.012609341037, 6366 0.0, 6367 0.0, 6368 ], 6369 [ 6370 0.0, 6371 -0.307721274667, 6372 -0.189939555413, 6373 0.0, 6374 -0.027813144934, 6375 -0.028374542796, 6376 0.0, 6377 0.335534419601, 6378 0.218314098209, 6379 ], 6380 [ 6381 0.0, 6382 -0.246688641005, 6383 -0.196757901375, 6384 0.0, 6385 0.028374542796, 6386 0.009458104761, 6387 0.0, 6388 0.218314098209, 6389 0.187299796614, 6390 ], 6391 ] 6392 ), 6393 "A-(T) CORRECTION ENERGY": -0.00373191576, # mrcc 6394 "CCSDT-1A CORRELATION ENERGY": -0.1755715323437954, # mrcc 6395 "CCSDT-1A TOTAL GRADIENT": np.array( # mrcc 6396 [[0.0, 0.0, 0.03195915], [0.0, 0.01732744, -0.01597957], [0.0, -0.01732744, -0.01597957]] 6397 ), 6398 "CCSDT-1B CORRELATION ENERGY": -0.17556886143889727, # mrcc 6399 "CCSDT-1B TOTAL GRADIENT": np.array( # mrcc 6400 [[0.0, 0.0, 0.03195282], [0.0, 0.01732422, -0.01597641], [0.0, -0.01732422, -0.01597641]] 6401 ), 6402 "CCSDT-2 CORRELATION ENERGY": -0.175300994962, # ecc 6403 "CCSDT-3 CORRELATION ENERGY": -0.1753162719579464, # mrcc 6404 "CCSDT-3 TOTAL GRADIENT": np.array( # mrcc 6405 [[0.0, 0.0, 0.03180282], [0.0, 0.01723825, -0.01590141], [0.0, -0.01723825, -0.01590141]] 6406 ), 6407 "CCSDT CORRELATION ENERGY": -0.17591978591647, # vcc 6408 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 6409 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 6410 }, 6411 }, 6412 { 6413 "meta": { 6414 "system": "nh2", 6415 "basis": "cfour-qz2p", 6416 "scf_type": "pk", 6417 "reference": "uhf", 6418 "fcae": "fc", 6419 "corl_type": "conv", 6420 }, 6421 "data": { 6422 "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_uhf, 6423 "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_pk_uhf, 6424 "HF TOTAL HESSIAN": _hess_scf_nh2_qz2p_pk_uhf, 6425 "MP2 CORRELATION ENERGY": -0.171184123093, 6426 "MP2 SINGLES ENERGY": 0.0, 6427 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03822454, 6428 "MP2 TOTAL GRADIENT": np.array( 6429 [ 6430 0.0, 6431 0.0, 6432 0.014740098324, 6433 0.0, 6434 0.005852228009, 6435 -0.007370049162, 6436 0.0, 6437 -0.005852228009, 6438 -0.007370049162, 6439 ] 6440 ).reshape((-1, 3)), 6441 "MP2 TOTAL HESSIAN": np.array( # cfour 6442 [ 6443 [-0.01271141, 0.0, 0.0, 0.00635571, 0.0, 0.0, 0.00635571, 0.0, 0.0], 6444 [0.0, 0.59697724, 0.0, 0.0, -0.29848862, 0.23391528, 0.0, -0.29848862, -0.23391528], 6445 [0.0, 0.0, 0.3890832, 0.0, 0.17739783, -0.1945416, 0.0, -0.17739783, -0.1945416], 6446 [0.00635571, 0.0, 0.0, -0.00511412, 0.0, 0.0, -0.00124159, 0.0, 0.0], 6447 [0.0, -0.29848862, 0.17739783, 0.0, 0.32667986, -0.20565656, 0.0, -0.02819123, 0.02825872], 6448 [0.0, 0.23391528, -0.1945416, 0.0, -0.20565656, 0.18507929, 0.0, -0.02825872, 0.00946231], 6449 [0.00635571, 0.0, 0.0, -0.00124159, 0.0, 0.0, -0.00511412, 0.0, 0.0], 6450 [0.0, -0.29848862, -0.17739783, 0.0, -0.02819123, -0.02825872, 0.0, 0.32667986, 0.20565656], 6451 [0.0, -0.23391528, -0.1945416, 0.0, 0.02825872, 0.00946231, 0.0, 0.20565656, 0.18507929], 6452 ] 6453 ), 6454 "MP3 CORRELATION ENERGY": -0.18575628, # occ 6455 "MP3 SINGLES ENERGY": 0.0, 6456 "MP3 SAME-SPIN CORRELATION ENERGY": -0.03792248, # occ 6457 "MP3 TOTAL GRADIENT": np.array( 6458 [0.0, 0.0, 0.015431661276, 0.0, 0.006103353029, -0.007715830638, 0.0, -0.006103353029, -0.007715830638] 6459 ).reshape((-1, 3)), 6460 "MP4(SDQ) CORRELATION ENERGY": -0.18773117, # vcc only 6461 "MP4(T) CORRECTION ENERGY": -0.004470767049, # vcc only 6462 "CISD CORRELATION ENERGY": -0.18202095532782, # vcc 6463 "QCISD CORRELATION ENERGY": -0.18852342173162, # vcc 6464 "QCISD(T) CORRECTION ENERGY": -0.00487511, # vcc only 6465 "LCCD CORRELATION ENERGY": -0.1917024115, # p4n 6466 "LCCD SINGLES ENERGY": 0.0, 6467 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0367596656, # occ 6468 "LCCD TOTAL GRADIENT": np.array( 6469 [0.0, 0.0, 0.019152642358, 0.0, 0.008310773449, -0.009576321179, 0.0, -0.008310773449, -0.009576321179] 6470 ).reshape((-1, 3)), 6471 "LCCSD CORRELATION ENERGY": -0.1933416962, # p4n 6472 "LCCSD SINGLES ENERGY": 0.0, 6473 "LCCSD SAME-SPIN CORRELATION ENERGY": -0.0370625, # vcc 6474 "CCD CORRELATION ENERGY": -0.18708520686363, # vcc 6475 "CCD SINGLES ENERGY": 0.0, 6476 "CCD SAME-SPIN CORRELATION ENERGY": -0.0363299, # vcc 6477 "CCD TOTAL GRADIENT": np.array( # vcc 6478 [[0.0, 0.0, 0.0166234857], [0.0, 0.0069994421, -0.0083117428], [0.0, -0.0069994421, -0.0083117428]] 6479 ), 6480 "CCSD CORRELATION ENERGY": -0.188317222733, 6481 "CCSD SINGLES ENERGY": 0.0, 6482 "CCSD SAME-SPIN CORRELATION ENERGY": -0.036526852874970, 6483 "CCSD TOTAL GRADIENT": np.array( 6484 [ 6485 0.0, 6486 0.0, 6487 0.017883390799, 6488 0.0, 6489 0.00765987541, 6490 -0.0089416954, 6491 0.0, 6492 -0.00765987541, 6493 -0.0089416954, 6494 ] 6495 ).reshape((-1, 3)), 6496 "CCSD TOTAL HESSIAN": np.array( # vcc 6497 [ 6498 [-0.01542209, 0.0, 0.0, 0.00771105, 0.0, 0.0, 0.00771105, 0.0, 0.0], 6499 [0.0, 0.58612421, 0.0, 0.0, -0.2930621, 0.23079136, 0.0, -0.2930621, -0.23079136], 6500 [0.0, 0.0, 0.38586066, 0.0, 0.17492242, -0.19293033, 0.0, -0.17492242, -0.19293033], 6501 [0.00771105, 0.0, 0.0, -0.00638987, 0.0, 0.0, -0.00132118, 0.0, 0.0], 6502 [0.0, -0.2930621, 0.17492242, 0.0, 0.32224469, -0.20285689, 0.0, -0.02918259, 0.02793447], 6503 [0.0, 0.23079136, -0.19293033, 0.0, -0.20285689, 0.18247704, 0.0, -0.02793447, 0.01045329], 6504 [0.00771105, 0.0, 0.0, -0.00132118, 0.0, 0.0, -0.00638987, 0.0, 0.0], 6505 [0.0, -0.2930621, -0.17492242, 0.0, -0.02918259, -0.02793447, 0.0, 0.32224469, 0.20285689], 6506 [0.0, -0.23079136, -0.19293033, 0.0, 0.02793447, 0.01045329, 0.0, 0.20285689, 0.18247704], 6507 ] 6508 ), 6509 "T(CCSD) CORRECTION ENERGY": -0.005108963391, # vcc 6510 "(T) CORRECTION ENERGY": -0.00498265, 6511 "CCSD(T) TOTAL GRADIENT": np.array( # vcc fd 6512 [ 6513 [0.00000000000000, 0.00000000000000, 0.02003159253303], 6514 [0.00000000000000, 0.00872844491897, -0.01001579626652], 6515 [0.00000000000000, -0.00872844491897, -0.01001579626652], 6516 ] 6517 ), 6518 "CCSD(T) TOTAL HESSIAN": np.array( # vcc fd 6519 [ 6520 [-0.01727460991, 0.0, 0.0, 0.008637304955, 0.0, 0.0, 0.008637304955, 0.0, 0.0], 6521 [ 6522 0.0, 6523 0.584492978582, 6524 0.0, 6525 0.0, 6526 -0.292246489291, 6527 0.230876480089, 6528 0.0, 6529 -0.292246489291, 6530 -0.230876480089, 6531 ], 6532 [ 6533 0.0, 6534 0.0, 6535 0.382520093487, 6536 0.0, 6537 0.174867793441, 6538 -0.191260046743, 6539 0.0, 6540 -0.174867793441, 6541 -0.191260046743, 6542 ], 6543 [0.008637304955, 0.0, 0.0, -0.007206558163, 0.0, 0.0, -0.001430746792, 0.0, 0.0], 6544 [ 6545 0.0, 6546 -0.292246489291, 6547 0.174867793441, 6548 0.0, 6549 0.321124482646, 6550 -0.202872136765, 6551 0.0, 6552 -0.028877993355, 6553 0.028004343324, 6554 ], 6555 [ 6556 0.0, 6557 0.230876480089, 6558 -0.191260046743, 6559 0.0, 6560 -0.202872136765, 6561 0.181320766941, 6562 0.0, 6563 -0.028004343324, 6564 0.009939279803, 6565 ], 6566 [0.008637304955, 0.0, 0.0, -0.001430746792, 0.0, 0.0, -0.007206558163, 0.0, 0.0], 6567 [ 6568 0.0, 6569 -0.292246489291, 6570 -0.174867793441, 6571 0.0, 6572 -0.028877993355, 6573 -0.028004343324, 6574 0.0, 6575 0.321124482646, 6576 0.202872136765, 6577 ], 6578 [ 6579 0.0, 6580 -0.230876480089, 6581 -0.191260046743, 6582 0.0, 6583 0.028004343324, 6584 0.009939279803, 6585 0.0, 6586 0.202872136765, 6587 0.181320766941, 6588 ], 6589 ] 6590 ), 6591 "CCSDT-1A CORRELATION ENERGY": -0.193424330972, # ecc 6592 "CCSDT-1B CORRELATION ENERGY": -0.193423371134, # ecc 6593 "CCSDT-2 CORRELATION ENERGY": -0.193087540038, # vcc 6594 "CCSDT-3 CORRELATION ENERGY": -0.19310599643349, # vcc 6595 "CCSDT CORRELATION ENERGY": -0.19368177447948, # vcc 6596 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 6597 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 6598 }, 6599 }, 6600 { 6601 "meta": { 6602 "system": "bh3p", 6603 "basis": "cc-pvdz", 6604 "scf_type": "pk", 6605 "reference": "rohf", 6606 "fcae": "fc", 6607 "corl_type": "conv", 6608 }, 6609 "data": { 6610 "HF TOTAL ENERGY": _scf_bh3p_dz_pk_rohf, 6611 "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_pk_rohf, 6612 "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_pk_rohf, 6613 "MP2 CORRELATION ENERGY": -0.059407254257, 6614 "MP2 SINGLES ENERGY": -0.000688368657, 6615 "MP2 SAME-SPIN CORRELATION ENERGY": -0.001851937488, 6616 "MP2 TOTAL GRADIENT": np.array( 6617 [ 6618 # switched sign from unkn ref 6619 0.000000000000000, 6620 0.000000000000000, 6621 0.013388410166131, 6622 0.000000000000000, 6623 0.000000000000000, 6624 -0.012907368096590, 6625 0.000000000000000, 6626 0.010303507439169, 6627 -0.000240521034770, 6628 0.000000000000000, 6629 -0.010303507439169, 6630 -0.000240521034770, 6631 ] 6632 ).reshape((-1, 3)), 6633 "MP2 TOTAL HESSIAN": np.array( # vcc by psi fd 6634 [ 6635 [ 6636 3.77039407e-03, 6637 0.00000000e00, 6638 0.00000000e00, 6639 -4.35686969e-03, 6640 0.00000000e00, 6641 0.00000000e00, 6642 2.93237813e-04, 6643 0.00000000e00, 6644 0.00000000e00, 6645 2.93237813e-04, 6646 0.00000000e00, 6647 0.00000000e00, 6648 ], 6649 [ 6650 0.00000000e00, 6651 3.68005099e-03, 6652 0.00000000e00, 6653 0.00000000e00, 6654 -4.21445800e-03, 6655 0.00000000e00, 6656 0.00000000e00, 6657 2.67203501e-04, 6658 4.37851629e-04, 6659 0.00000000e00, 6660 2.67203501e-04, 6661 -4.37851629e-04, 6662 ], 6663 [ 6664 0.00000000e00, 6665 0.00000000e00, 6666 2.17707108e-01, 6667 0.00000000e00, 6668 0.00000000e00, 6669 -2.15648507e-01, 6670 0.00000000e00, 6671 1.13660067e-03, 6672 -1.02930031e-03, 6673 0.00000000e00, 6674 -1.13660067e-03, 6675 -1.02930031e-03, 6676 ], 6677 [ 6678 -4.35686969e-03, 6679 0.00000000e00, 6680 0.00000000e00, 6681 4.70636057e-03, 6682 0.00000000e00, 6683 0.00000000e00, 6684 -1.74745438e-04, 6685 0.00000000e00, 6686 0.00000000e00, 6687 -1.74745438e-04, 6688 0.00000000e00, 6689 0.00000000e00, 6690 ], 6691 [ 6692 0.00000000e00, 6693 -4.21445800e-03, 6694 0.00000000e00, 6695 0.00000000e00, 6696 4.62108124e-03, 6697 0.00000000e00, 6698 0.00000000e00, 6699 -2.03311621e-04, 6700 8.06365754e-05, 6701 0.00000000e00, 6702 -2.03311621e-04, 6703 -8.06365754e-05, 6704 ], 6705 [ 6706 0.00000000e00, 6707 0.00000000e00, 6708 -2.15648507e-01, 6709 0.00000000e00, 6710 0.00000000e00, 6711 2.15870333e-01, 6712 0.00000000e00, 6713 -4.83601569e-05, 6714 -1.10913000e-04, 6715 0.00000000e00, 6716 4.83601569e-05, 6717 -1.10913000e-04, 6718 ], 6719 [ 6720 2.93237813e-04, 6721 0.00000000e00, 6722 0.00000000e00, 6723 -1.74745438e-04, 6724 0.00000000e00, 6725 0.00000000e00, 6726 -7.39767359e-03, 6727 0.00000000e00, 6728 0.00000000e00, 6729 7.27918122e-03, 6730 0.00000000e00, 6731 0.00000000e00, 6732 ], 6733 [ 6734 0.00000000e00, 6735 2.67203501e-04, 6736 1.13660067e-03, 6737 0.00000000e00, 6738 -2.03311621e-04, 6739 -4.83601569e-05, 6740 0.00000000e00, 6741 4.11398494e-01, 6742 -8.03364358e-04, 6743 0.00000000e00, 6744 -4.11462386e-01, 6745 -2.84876153e-04, 6746 ], 6747 [ 6748 0.00000000e00, 6749 4.37851629e-04, 6750 -1.02930031e-03, 6751 0.00000000e00, 6752 8.06365754e-05, 6753 -1.10913000e-04, 6754 0.00000000e00, 6755 -8.03364358e-04, 6756 -4.61144770e-03, 6757 0.00000000e00, 6758 2.84876153e-04, 6759 5.75166101e-03, 6760 ], 6761 [ 6762 2.93237813e-04, 6763 0.00000000e00, 6764 0.00000000e00, 6765 -1.74745438e-04, 6766 0.00000000e00, 6767 0.00000000e00, 6768 7.27918122e-03, 6769 0.00000000e00, 6770 0.00000000e00, 6771 -7.39767359e-03, 6772 0.00000000e00, 6773 0.00000000e00, 6774 ], 6775 [ 6776 0.00000000e00, 6777 2.67203501e-04, 6778 -1.13660067e-03, 6779 0.00000000e00, 6780 -2.03311621e-04, 6781 4.83601569e-05, 6782 0.00000000e00, 6783 -4.11462386e-01, 6784 2.84876153e-04, 6785 0.00000000e00, 6786 4.11398494e-01, 6787 8.03364358e-04, 6788 ], 6789 [ 6790 0.00000000e00, 6791 -4.37851629e-04, 6792 -1.02930031e-03, 6793 0.00000000e00, 6794 -8.06365754e-05, 6795 -1.10913000e-04, 6796 0.00000000e00, 6797 -2.84876153e-04, 6798 5.75166101e-03, 6799 0.00000000e00, 6800 8.03364358e-04, 6801 -4.61144770e-03, 6802 ], 6803 ] 6804 ), 6805 "MP3 CORRELATION ENERGY": -0.074845418046, # cfour 6806 "MP3 SINGLES ENERGY": -0.000911987215, # cfour 6807 "MP3 TOTAL GRADIENT": np.array( # vcc by fd psi 6808 [ 6809 [0.0, 0.0, 0.0099090428], 6810 [0.0, 0.0, -0.009667824547], 6811 [0.0, 0.012725362696, -0.000120609126], 6812 [0.0, -0.012725362696, -0.000120609126], 6813 ] 6814 ), 6815 "MP4(SDQ) CORRELATION ENERGY": -0.07930873, # vcc only 6816 "MP4(T) CORRECTION ENERGY": -0.000289639941, # vcc only 6817 "CISD CORRELATION ENERGY": -0.08032199708731, # vcc 6818 "LCCD CORRELATION ENERGY": -0.0824056198, # p4n 6819 "LCCSD CORRELATION ENERGY": -0.0851177481, # p4n 6820 # "LCCSD CORRELATION ENERGY": -0.08517989, # vcc != p4n 6821 "CCD CORRELATION ENERGY": -0.08016689737891, # vcc nyi ??? 6822 "CCSD CORRELATION ENERGY": -0.08256719, 6823 "CCSD SINGLES ENERGY": -0.00117001688, 6824 "CCSD SAME-SPIN CORRELATION ENERGY": -0.00230304, 6825 "CCSD TOTAL GRADIENT": np.array( 6826 [ 6827 0.0, 6828 0.0, 6829 0.005323074361, 6830 0.0, 6831 0.0, 6832 -0.005174249172, 6833 0.0, 6834 0.014881203442, 6835 -0.000074412594, 6836 0.0, 6837 -0.014881203442, 6838 -0.000074412594, 6839 ] 6840 ).reshape((-1, 3)), 6841 "(T) CORRECTION ENERGY": -0.00068823, # cfour only 6842 "CCSDT CORRELATION ENERGY": -0.08361110233142, # vcc 6843 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 6844 # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), 6845 }, 6846 }, 6847 { 6848 "meta": { 6849 "system": "nh2", 6850 "basis": "aug-cc-pvdz", 6851 "scf_type": "pk", 6852 "reference": "rohf", 6853 "fcae": "fc", 6854 "corl_type": "conv", 6855 }, 6856 "data": { 6857 "HF TOTAL ENERGY": _scf_nh2_adz_pk_rohf, 6858 "HF TOTAL GRADIENT": _grad_scf_nh2_adz_pk_rohf, 6859 "HF TOTAL HESSIAN": _hess_scf_nh2_adz_pk_rohf, 6860 "MP2 CORRELATION ENERGY": -0.15702660833165538, 6861 "MP2 SINGLES ENERGY": -0.0028059971624814647, 6862 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03466304269235235, 6863 "MP2 TOTAL GRADIENT": np.array( 6864 [ 6865 0.0, 6866 0.0, 6867 0.026398091851, 6868 0.0, 6869 0.014012163884, 6870 -0.013199045925, 6871 0.0, 6872 -0.014012163884, 6873 -0.013199045925, 6874 ] 6875 ).reshape((-1, 3)), 6876 "MP2 TOTAL HESSIAN": np.array( # vcc by psi fd 6877 [ 6878 [-0.0227647, 0.0, 0.0, 0.01138235, 0.0, 0.0, 0.01138235, 0.0, 0.0], 6879 [0.0, 0.62606906, 0.0, 0.0, -0.31303453, 0.24893382, 0.0, -0.31303453, -0.24893382], 6880 [0.0, 0.0, 0.39895549, 0.0, 0.1914611, -0.19947774, 0.0, -0.1914611, -0.19947774], 6881 [0.01138235, 0.0, 0.0, -0.01032718, 0.0, 0.0, -0.00105517, 0.0, 0.0], 6882 [0.0, -0.31303453, 0.1914611, 0.0, 0.34009582, -0.22019746, 0.0, -0.02706129, 0.02873636], 6883 [0.0, 0.24893382, -0.19947774, 0.0, -0.22019746, 0.1906097, 0.0, -0.02873636, 0.00886804], 6884 [0.01138235, 0.0, 0.0, -0.00105517, 0.0, 0.0, -0.01032718, 0.0, 0.0], 6885 [0.0, -0.31303453, -0.1914611, 0.0, -0.02706129, -0.02873636, 0.0, 0.34009582, 0.22019746], 6886 [0.0, -0.24893382, -0.19947774, 0.0, 0.02873636, 0.00886804, 0.0, 0.22019746, 0.1906097], 6887 ] 6888 ), 6889 "MP3 CORRELATION ENERGY": -0.173406218947, # cfour 6890 "MP3 SINGLES ENERGY": -0.003217654547, # cfour 6891 "MP3 TOTAL GRADIENT": np.array( # vcc by fd psi 6892 [[0.0, 0.0, 0.0280810549], [0.0, 0.0150218165, -0.0140405275], [0.0, -0.0150218165, -0.0140405275]] 6893 ), 6894 "MP4(SDQ) CORRELATION ENERGY": -0.17541828, # vcc only 6895 "MP4(T) CORRECTION ENERGY": -0.00334215131, # vcc only 6896 "CISD CORRELATION ENERGY": -0.16970933003145, # vcc 6897 "LCCD CORRELATION ENERGY": -0.1769020687, # p4n 6898 "LCCSD CORRELATION ENERGY": -0.1807707740, # p4n 6899 # "LCCSD CORRELATION ENERGY": -0.18080394, # vcc != p4n 6900 "CCD CORRELATION ENERGY": -0.17252087862035, # vcc nyi ??? 6901 "CCSD CORRELATION ENERGY": -0.175988485854028, 6902 "CCSD SINGLES ENERGY": -0.003256808469230, 6903 "CCSD SAME-SPIN CORRELATION ENERGY": -0.033291143258924, 6904 "CCSD TOTAL GRADIENT": np.array( 6905 [ 6906 0.0, 6907 0.0, 6908 0.030051791297, 6909 0.0, 6910 0.016301545337, 6911 -0.015025895649, 6912 0.0, 6913 -0.016301545337, 6914 -0.015025895649, 6915 ] 6916 ).reshape((-1, 3)), 6917 "(T) CORRECTION ENERGY": -0.003863167899, # cfour only 6918 "CCSDT CORRELATION ENERGY": -0.18030677104047, # vcc (different orbs: -0.18031166502580) 6919 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 6920 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 6921 }, 6922 }, 6923 { 6924 "meta": { 6925 "system": "nh2", 6926 "basis": "cfour-qz2p", 6927 "scf_type": "pk", 6928 "reference": "rohf", 6929 "fcae": "fc", 6930 "corl_type": "conv", 6931 }, 6932 "data": { 6933 "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_rohf, 6934 "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_pk_rohf, 6935 "HF TOTAL HESSIAN": _hess_scf_nh2_qz2p_pk_rohf, 6936 "MP2 CORRELATION ENERGY": -0.1761163066, 6937 "MP2 SINGLES ENERGY": -0.00294339, 6938 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03837483, 6939 "MP2 TOTAL GRADIENT": np.array( 6940 [ 6941 0.0, 6942 0.0, 6943 0.014894057335, 6944 0.0, 6945 0.005886660707, 6946 -0.007447028667, 6947 0.0, 6948 -0.005886660707, 6949 -0.007447028667, 6950 ] 6951 ).reshape((-1, 3)), 6952 "MP2 TOTAL HESSIAN": np.array( # vcc by psi fd 6953 [ 6954 [-0.0128439, 0.0, 0.0, 0.00642195, 0.0, 0.0, 0.00642195, 0.0, 0.0], 6955 [0.0, 0.59650839, 0.0, 0.0, -0.29825419, 0.23378625, 0.0, -0.29825419, -0.23378625], 6956 [0.0, 0.0, 0.38870359, 0.0, 0.17712488, -0.1943518, 0.0, -0.17712488, -0.1943518], 6957 [0.00642195, 0.0, 0.0, -0.00515858, 0.0, 0.0, -0.00126337, 0.0, 0.0], 6958 [0.0, -0.29825419, 0.17712488, 0.0, 0.32634865, -0.20545557, 0.0, -0.02809446, 0.02833069], 6959 [0.0, 0.23378625, -0.1943518, 0.0, -0.20545557, 0.18492354, 0.0, -0.02833069, 0.00942826], 6960 [0.00642195, 0.0, 0.0, -0.00126337, 0.0, 0.0, -0.00515858, 0.0, 0.0], 6961 [0.0, -0.29825419, -0.17712488, 0.0, -0.02809446, -0.02833069, 0.0, 0.32634865, 0.20545557], 6962 [0.0, -0.23378625, -0.1943518, 0.0, 0.02833069, 0.00942826, 0.0, 0.20545557, 0.18492354], 6963 ] 6964 ), 6965 "MP3 CORRELATION ENERGY": -0.190735179201, # cfour 6966 "MP3 SINGLES ENERGY": -0.003322599961, # cfour 6967 "MP3 TOTAL GRADIENT": np.array( # vcc by fd psi 6968 [ 6969 [0.0, 0.0, 0.015664483926], 6970 [0.0, 0.006224027206, -0.007832241963], 6971 [0.0, -0.006224027206, -0.007832241963], 6972 ] 6973 ), 6974 "MP4(SDQ) CORRELATION ENERGY": -0.19243169, # vcc only 6975 "MP4(T) CORRECTION ENERGY": -0.004597066465, # vcc only 6976 "CISD CORRELATION ENERGY": -0.18613466061896, # vcc 6977 "LCCD CORRELATION ENERGY": -0.1939920915, # p4n 6978 "LCCSD CORRELATION ENERGY": -0.1979175937, # p4n 6979 # "LCCSD CORRELATION ENERGY": -0.19795428, # vcc != p4n 6980 "CCD CORRELATION ENERGY": -0.18921914785643, # vcc nyi ??? 6981 "CCSD CORRELATION ENERGY": -0.19282621471297376, 6982 "CCSD SINGLES ENERGY": -0.003354603508621, 6983 "CCSD SAME-SPIN CORRELATION ENERGY": -0.036502859698546, 6984 "CCSD TOTAL GRADIENT": np.array( 6985 [ 6986 0.0, 6987 0.0, 6988 0.017873897449, 6989 0.0, 6990 0.007653541045, 6991 -0.008936948724, 6992 0.0, 6993 -0.007653541045, 6994 -0.008936948724, 6995 ] 6996 ).reshape((-1, 3)), 6997 "(T) CORRECTION ENERGY": -0.00504351, # cfour only 6998 "CCSDT CORRELATION ENERGY": -0.19824510672649, # vcc 6999 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7000 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7001 }, 7002 }, 7003 # <<< CONV-AE-CD >>> 7004 { 7005 "meta": { 7006 "system": "hf", 7007 "basis": "cc-pvdz", 7008 "scf_type": "pk", 7009 "reference": "rhf", 7010 "fcae": "ae", 7011 "corl_type": "cd", 7012 }, 7013 "data": { 7014 "HF TOTAL ENERGY": _scf_hf_dz_pk_rhf, 7015 "HF TOTAL GRADIENT": _grad_scf_hf_dz_pk_rhf, 7016 "HF TOTAL HESSIAN": _hess_scf_hf_dz_pk_rhf, 7017 "MP2 CORRELATION ENERGY": -0.203778449, 7018 "MP2 SINGLES ENERGY": 0.0, 7019 "MP3 CORRELATION ENERGY": -0.20648138, # dfocc 7020 "MP3 SINGLES ENERGY": 0.0, 7021 "LCCD CORRELATION ENERGY": -0.20990784, # dfocc 7022 "LCCD SINGLES ENERGY": 0.0, 7023 "CCSD CORRELATION ENERGY": -0.20874537, 7024 "CCSD SINGLES ENERGY": 0.0, 7025 "(T) CORRECTION ENERGY": -0.00193646, 7026 # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), 7027 # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), 7028 }, 7029 }, 7030 { 7031 "meta": { 7032 "system": "h2o", 7033 "basis": "aug-cc-pvdz", 7034 "scf_type": "pk", 7035 "reference": "rhf", 7036 "fcae": "ae", 7037 "corl_type": "cd", 7038 }, 7039 "data": { 7040 "HF TOTAL ENERGY": _scf_h2o_adz_pk_rhf, 7041 "HF TOTAL GRADIENT": _grad_scf_h2o_adz_pk_rhf, 7042 "HF TOTAL HESSIAN": _hess_scf_h2o_adz_pk_rhf, 7043 "MP2 CORRELATION ENERGY": -0.22188844, 7044 "MP2 SINGLES ENERGY": 0.0, 7045 "MP3 CORRELATION ENERGY": -0.22643352, # dfocc 7046 "MP3 SINGLES ENERGY": 0.0, 7047 "LCCD CORRELATION ENERGY": -0.23188996, # dfocc 7048 "LCCD SINGLES ENERGY": 0.0, 7049 "CCSD CORRELATION ENERGY": -0.22941330, 7050 "CCSD SINGLES ENERGY": 0.0, 7051 "(T) CORRECTION ENERGY": -0.00523874, 7052 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7053 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7054 }, 7055 }, 7056 { 7057 "meta": { 7058 "system": "h2o", 7059 "basis": "cfour-qz2p", 7060 "scf_type": "pk", 7061 "reference": "rhf", 7062 "fcae": "ae", 7063 "corl_type": "cd", 7064 }, 7065 "data": { 7066 "HF TOTAL ENERGY": _scf_h2o_qz2p_pk_rhf, 7067 "HF TOTAL GRADIENT": _grad_scf_h2o_qz2p_pk_rhf, 7068 "HF TOTAL HESSIAN": _hess_scf_h2o_qz2p_pk_rhf, 7069 "MP2 CORRELATION ENERGY": -0.27018509, 7070 "MP2 SINGLES ENERGY": 0.0, 7071 "MP3 CORRELATION ENERGY": -0.27294541, # dfocc 7072 "MP3 SINGLES ENERGY": 0.0, 7073 "LCCD CORRELATION ENERGY": -0.27869144, # dfocc 7074 "LCCD SINGLES ENERGY": 0.0, 7075 "CCSD CORRELATION ENERGY": -0.27570541, 7076 "CCSD SINGLES ENERGY": 0.0, 7077 "(T) CORRECTION ENERGY": -0.00726403, 7078 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7079 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7080 }, 7081 }, 7082 { 7083 "meta": { 7084 "system": "bh3p", 7085 "basis": "cc-pvdz", 7086 "scf_type": "pk", 7087 "reference": "uhf", 7088 "fcae": "ae", 7089 "corl_type": "cd", 7090 }, 7091 "data": { 7092 "HF TOTAL ENERGY": _scf_bh3p_dz_pk_uhf, 7093 "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_pk_uhf, 7094 "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_pk_uhf, 7095 "MP2 CORRELATION ENERGY": -0.059477703268, 7096 "MP2 SINGLES ENERGY": 0.0, 7097 "MP2 SAME-SPIN CORRELATION ENERGY": -0.001918940186, 7098 "MP3 CORRELATION ENERGY": -0.07481148, # dfocc 7099 "MP3 SINGLES ENERGY": 0.0, 7100 "MP3 SAME-SPIN CORRELATION ENERGY": -0.00235724, # dfocc 7101 "LCCD CORRELATION ENERGY": -0.08343267, # dfocc 7102 "LCCD SINGLES ENERGY": 0.0, 7103 "LCCD SAME-SPIN CORRELATION ENERGY": -0.00240067, # dfocc 7104 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 7105 # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), 7106 }, 7107 }, 7108 { 7109 "meta": { 7110 "system": "nh2", 7111 "basis": "aug-cc-pvdz", 7112 "scf_type": "pk", 7113 "reference": "uhf", 7114 "fcae": "ae", 7115 "corl_type": "cd", 7116 }, 7117 "data": { 7118 "HF TOTAL ENERGY": _scf_nh2_adz_pk_uhf, 7119 "HF TOTAL GRADIENT": _grad_scf_nh2_adz_pk_uhf, 7120 "HF TOTAL HESSIAN": _hess_scf_nh2_adz_pk_uhf, 7121 "MP2 CORRELATION ENERGY": -0.15485159, 7122 "MP2 SINGLES ENERGY": 0.0, 7123 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03520588, 7124 "MP3 CORRELATION ENERGY": -0.17091968, # dfocc 7125 "MP3 SINGLES ENERGY": 0.0, 7126 "MP3 SAME-SPIN CORRELATION ENERGY": -0.03533767, # dfocc 7127 "LCCD CORRELATION ENERGY": -0.17701281, # dfocc 7128 "LCCD SINGLES ENERGY": 0.0, 7129 "LCCD SAME-SPIN CORRELATION ENERGY": -0.03413088, # dfocc 7130 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7131 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7132 }, 7133 }, 7134 { 7135 "meta": { 7136 "system": "nh2", 7137 "basis": "cfour-qz2p", 7138 "scf_type": "pk", 7139 "reference": "uhf", 7140 "fcae": "ae", 7141 "corl_type": "cd", 7142 }, 7143 "data": { 7144 "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_uhf, 7145 "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_pk_uhf, 7146 "HF TOTAL HESSIAN": _hess_scf_nh2_qz2p_pk_uhf, 7147 "MP2 CORRELATION ENERGY": -0.19552518, 7148 "MP2 SINGLES ENERGY": 0.0, 7149 "MP2 SAME-SPIN CORRELATION ENERGY": -0.04162160, 7150 "MP3 CORRELATION ENERGY": -0.21084703, # dfocc 7151 "MP3 SINGLES ENERGY": 0.0, 7152 "MP3 SAME-SPIN CORRELATION ENERGY": -0.04130865, # dfocc 7153 "LCCD CORRELATION ENERGY": -0.21678793, # dfocc 7154 "LCCD SINGLES ENERGY": 0.0, 7155 "LCCD SAME-SPIN CORRELATION ENERGY": -0.04013550, # dfocc 7156 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7157 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7158 }, 7159 }, 7160 { 7161 "meta": { 7162 "system": "bh3p", 7163 "basis": "cc-pvdz", 7164 "scf_type": "pk", 7165 "reference": "rohf", 7166 "fcae": "ae", 7167 "corl_type": "cd", 7168 }, 7169 "data": { 7170 "HF TOTAL ENERGY": _scf_bh3p_dz_pk_rohf, 7171 "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_pk_rohf, 7172 "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_pk_rohf, 7173 "MP2 CORRELATION ENERGY": -0.0604664810, 7174 "MP2 SINGLES ENERGY": -0.000694049858, 7175 "MP2 SAME-SPIN CORRELATION ENERGY": -0.002005152902, 7176 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 7177 # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), 7178 }, 7179 }, 7180 { 7181 "meta": { 7182 "system": "nh2", 7183 "basis": "aug-cc-pvdz", 7184 "scf_type": "pk", 7185 "reference": "rohf", 7186 "fcae": "ae", 7187 "corl_type": "cd", 7188 }, 7189 "data": { 7190 "HF TOTAL ENERGY": _scf_nh2_adz_pk_rohf, 7191 "HF TOTAL GRADIENT": _grad_scf_nh2_adz_pk_rohf, 7192 "HF TOTAL HESSIAN": _hess_scf_nh2_adz_pk_rohf, 7193 "MP2 CORRELATION ENERGY": -0.15948893, 7194 "MP2 SINGLES ENERGY": -0.00282963, 7195 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03542136, 7196 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7197 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7198 }, 7199 }, 7200 { 7201 "meta": { 7202 "system": "nh2", 7203 "basis": "cfour-qz2p", 7204 "scf_type": "pk", 7205 "reference": "rohf", 7206 "fcae": "ae", 7207 "corl_type": "cd", 7208 }, 7209 "data": { 7210 "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_rohf, 7211 "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_pk_rohf, 7212 "HF TOTAL HESSIAN": _hess_scf_nh2_qz2p_pk_rohf, 7213 "MP2 CORRELATION ENERGY": -0.20053428, 7214 "MP2 SINGLES ENERGY": -0.00298375, 7215 "MP2 SAME-SPIN CORRELATION ENERGY": -0.04179065, 7216 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7217 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7218 }, 7219 }, 7220 # <<< CONV-FC-CD >>> 7221 { 7222 "meta": { 7223 "system": "hf", 7224 "basis": "cc-pvdz", 7225 "scf_type": "pk", 7226 "reference": "rhf", 7227 "fcae": "fc", 7228 "corl_type": "cd", 7229 }, 7230 "data": { 7231 "HF TOTAL ENERGY": _scf_hf_dz_pk_rhf, 7232 "HF TOTAL GRADIENT": _grad_scf_hf_dz_pk_rhf, 7233 "HF TOTAL HESSIAN": _hess_scf_hf_dz_pk_rhf, 7234 "MP2 CORRELATION ENERGY": -0.20162439774, 7235 "MP2 SINGLES ENERGY": 0.0, 7236 "MP3 CORRELATION ENERGY": -0.20453779, # dfocc 7237 "MP3 SINGLES ENERGY": 0.0, 7238 "LCCD CORRELATION ENERGY": -0.20796060, # dfocc 7239 "LCCD SINGLES ENERGY": 0.0, 7240 "CCSD CORRELATION ENERGY": -0.20681721, 7241 "CCSD SINGLES ENERGY": 0.0, 7242 "(T) CORRECTION ENERGY": -0.00192057, 7243 # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), 7244 # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), 7245 }, 7246 }, 7247 { 7248 "meta": { 7249 "system": "h2o", 7250 "basis": "aug-cc-pvdz", 7251 "scf_type": "pk", 7252 "reference": "rhf", 7253 "fcae": "fc", 7254 "corl_type": "cd", 7255 }, 7256 "data": { 7257 "HF TOTAL ENERGY": _scf_h2o_adz_pk_rhf, 7258 "HF TOTAL GRADIENT": _grad_scf_h2o_adz_pk_rhf, 7259 "HF TOTAL HESSIAN": _hess_scf_h2o_adz_pk_rhf, 7260 "MP2 CORRELATION ENERGY": -0.21939933, 7261 "MP2 SINGLES ENERGY": 0.0, 7262 "MP3 CORRELATION ENERGY": -0.22415842, # dfocc 7263 "MP3 SINGLES ENERGY": 0.0, 7264 "LCCD CORRELATION ENERGY": -0.22961687, # dfocc 7265 "LCCD SINGLES ENERGY": 0.0, 7266 "CCSD CORRELATION ENERGY": -0.22717646, 7267 "CCSD SINGLES ENERGY": 0.0, 7268 "(T) CORRECTION ENERGY": -0.00521255, 7269 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7270 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7271 }, 7272 }, 7273 { 7274 "meta": { 7275 "system": "h2o", 7276 "basis": "cfour-qz2p", 7277 "scf_type": "pk", 7278 "reference": "rhf", 7279 "fcae": "fc", 7280 "corl_type": "cd", 7281 }, 7282 "data": { 7283 "HF TOTAL ENERGY": _scf_h2o_qz2p_pk_rhf, 7284 "HF TOTAL GRADIENT": _grad_scf_h2o_qz2p_pk_rhf, 7285 "HF TOTAL HESSIAN": _hess_scf_h2o_qz2p_pk_rhf, 7286 "MP2 CORRELATION ENERGY": -0.24514540, 7287 "MP2 SINGLES ENERGY": 0.0, 7288 "MP3 CORRELATION ENERGY": -0.24747829, # dfocc 7289 "MP3 SINGLES ENERGY": 0.0, 7290 "LCCD CORRELATION ENERGY": -0.25319438, # dfocc 7291 "LCCD SINGLES ENERGY": 0.0, 7292 "CCSD CORRELATION ENERGY": -0.25033052, 7293 "CCSD SINGLES ENERGY": 0.0, 7294 "(T) CORRECTION ENERGY": -0.00709694, 7295 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7296 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7297 }, 7298 }, 7299 { 7300 "meta": { 7301 "system": "bh3p", 7302 "basis": "cc-pvdz", 7303 "scf_type": "pk", 7304 "reference": "uhf", 7305 "fcae": "fc", 7306 "corl_type": "cd", 7307 }, 7308 "data": { 7309 "HF TOTAL ENERGY": _scf_bh3p_dz_pk_uhf, 7310 "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_pk_uhf, 7311 "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_pk_uhf, 7312 "MP2 CORRELATION ENERGY": -0.05841222894, 7313 "MP2 SINGLES ENERGY": 0.0, 7314 "MP2 SAME-SPIN CORRELATION ENERGY": -0.0017676971, 7315 "MP3 CORRELATION ENERGY": -0.07375426, # dfocc 7316 "MP3 SINGLES ENERGY": 0.0, 7317 "MP3 SAME-SPIN CORRELATION ENERGY": -0.00220422, # dfocc 7318 "LCCD CORRELATION ENERGY": -0.08242955, # dfocc 7319 "LCCD SINGLES ENERGY": 0.0, 7320 "LCCD SAME-SPIN CORRELATION ENERGY": -0.00225358, # dfocc 7321 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 7322 # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), 7323 }, 7324 }, 7325 { 7326 "meta": { 7327 "system": "nh2", 7328 "basis": "aug-cc-pvdz", 7329 "scf_type": "pk", 7330 "reference": "uhf", 7331 "fcae": "fc", 7332 "corl_type": "cd", 7333 }, 7334 "data": { 7335 "HF TOTAL ENERGY": _scf_nh2_adz_pk_uhf, 7336 "HF TOTAL GRADIENT": _grad_scf_nh2_adz_pk_uhf, 7337 "HF TOTAL HESSIAN": _hess_scf_nh2_adz_pk_uhf, 7338 "MP2 CORRELATION ENERGY": -0.15241971, 7339 "MP2 SINGLES ENERGY": 0.0, 7340 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03445776, 7341 "MP3 CORRELATION ENERGY": -0.16863252, # dfocc 7342 "MP3 SINGLES ENERGY": 0.0, 7343 "MP3 SAME-SPIN CORRELATION ENERGY": -0.03464025, # dfocc 7344 "LCCD CORRELATION ENERGY": -0.17475833, # dfocc 7345 "LCCD SINGLES ENERGY": 0.0, 7346 "LCCD SAME-SPIN CORRELATION ENERGY": -0.03344184, # dfocc 7347 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7348 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7349 }, 7350 }, 7351 { 7352 "meta": { 7353 "system": "nh2", 7354 "basis": "cfour-qz2p", 7355 "scf_type": "pk", 7356 "reference": "uhf", 7357 "fcae": "fc", 7358 "corl_type": "cd", 7359 }, 7360 "data": { 7361 "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_uhf, 7362 "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_pk_uhf, 7363 "HF TOTAL HESSIAN": _hess_scf_nh2_qz2p_pk_uhf, 7364 "MP2 CORRELATION ENERGY": -0.17117906, 7365 "MP2 SINGLES ENERGY": 0.0, 7366 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03822980, 7367 "MP3 CORRELATION ENERGY": -0.18575660, # dfocc 7368 "MP3 SINGLES ENERGY": 0.0, 7369 "MP3 SAME-SPIN CORRELATION ENERGY": -0.03792752, # dfocc 7370 "LCCD CORRELATION ENERGY": -0.19170259, # dfocc 7371 "LCCD SINGLES ENERGY": 0.0, 7372 "LCCD SAME-SPIN CORRELATION ENERGY": -0.03676455, # dfocc 7373 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7374 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7375 }, 7376 }, 7377 { 7378 "meta": { 7379 "system": "bh3p", 7380 "basis": "cc-pvdz", 7381 "scf_type": "pk", 7382 "reference": "rohf", 7383 "fcae": "fc", 7384 "corl_type": "cd", 7385 }, 7386 "data": { 7387 "HF TOTAL ENERGY": _scf_bh3p_dz_pk_rohf, 7388 "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_pk_rohf, 7389 "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_pk_rohf, 7390 "MP2 CORRELATION ENERGY": -0.059395907176, 7391 "MP2 SINGLES ENERGY": -0.00068836865, 7392 "MP2 SAME-SPIN CORRELATION ENERGY": -0.001852162877, 7393 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 7394 # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), 7395 }, 7396 }, 7397 { 7398 "meta": { 7399 "system": "nh2", 7400 "basis": "aug-cc-pvdz", 7401 "scf_type": "pk", 7402 "reference": "rohf", 7403 "fcae": "fc", 7404 "corl_type": "cd", 7405 }, 7406 "data": { 7407 "HF TOTAL ENERGY": _scf_nh2_adz_pk_rohf, 7408 "HF TOTAL GRADIENT": _grad_scf_nh2_adz_pk_rohf, 7409 "HF TOTAL HESSIAN": _hess_scf_nh2_adz_pk_rohf, 7410 "MP2 CORRELATION ENERGY": -0.15701860, 7411 "MP2 SINGLES ENERGY": -0.00280600, 7412 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03466721, 7413 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7414 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7415 }, 7416 }, 7417 { 7418 "meta": { 7419 "system": "nh2", 7420 "basis": "cfour-qz2p", 7421 "scf_type": "pk", 7422 "reference": "rohf", 7423 "fcae": "fc", 7424 "corl_type": "cd", 7425 }, 7426 "data": { 7427 "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_rohf, 7428 "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_pk_rohf, 7429 "HF TOTAL HESSIAN": _hess_scf_nh2_qz2p_pk_rohf, 7430 "MP2 CORRELATION ENERGY": -0.17611121, 7431 "MP2 SINGLES ENERGY": -0.00294339, 7432 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03838011, 7433 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7434 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7435 }, 7436 }, 7437 # <<< CONV-AE-DF >>> 7438 { 7439 "meta": { 7440 "system": "hf", 7441 "basis": "cc-pvdz", 7442 "scf_type": "pk", 7443 "reference": "rhf", 7444 "fcae": "ae", 7445 "corl_type": "df", 7446 }, 7447 "data": { 7448 "HF TOTAL ENERGY": _scf_hf_dz_pk_rhf, 7449 "HF TOTAL GRADIENT": _grad_scf_hf_dz_pk_rhf, 7450 "HF TOTAL HESSIAN": _hess_scf_hf_dz_pk_rhf, 7451 "MP2 CORRELATION ENERGY": -0.20377997248921056, 7452 "MP2 SINGLES ENERGY": 0.0, 7453 "MP2 SAME-SPIN CORRELATION ENERGY": -0.05431321036920538, 7454 "MP2 TOTAL GRADIENT": np.array( 7455 [0.0, 0.0, 0.0027998, 0.0, 0.0, -0.0027998] # dfmp2 findif-5 ae pk+df 7456 ).reshape((-1, 3)), 7457 "MP3 CORRELATION ENERGY": -0.20657694, # dfocc 7458 "MP3 SINGLES ENERGY": 0.0, 7459 "MP3 TOTAL GRADIENT": np.array([0.0, 0.0, -0.000926859678, 0.0, 0.0, 0.000926859678]).reshape((-1, 3)), 7460 "LCCD CORRELATION ENERGY": -0.2100497124, # p4n 7461 "LCCD SINGLES ENERGY": 0.0000000000, 7462 "LCCD TOTAL GRADIENT": np.array([0.0, 0.0, 0.002190589954, 0.0, 0.0, -0.002190589954]).reshape((-1, 3)), 7463 "CCSD CORRELATION ENERGY": -0.20888438, 7464 "CCSD SINGLES ENERGY": 0.0, 7465 "(T) CORRECTION ENERGY": -0.00193859, 7466 # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), 7467 # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), 7468 }, 7469 }, 7470 { 7471 "meta": { 7472 "system": "h2o", 7473 "basis": "aug-cc-pvdz", 7474 "scf_type": "pk", 7475 "reference": "rhf", 7476 "fcae": "ae", 7477 "corl_type": "df", 7478 }, 7479 "data": { 7480 "HF TOTAL ENERGY": _scf_h2o_adz_pk_rhf, 7481 "HF TOTAL GRADIENT": _grad_scf_h2o_adz_pk_rhf, 7482 "HF TOTAL HESSIAN": _hess_scf_h2o_adz_pk_rhf, 7483 "MP2 CORRELATION ENERGY": -0.22188894, 7484 "MP2 SINGLES ENERGY": 0.0, 7485 "MP2 SAME-SPIN CORRELATION ENERGY": -0.05674808, 7486 "MP3 CORRELATION ENERGY": -0.22652962, # dfocc 7487 "MP3 SINGLES ENERGY": 0.0, 7488 "LCCD CORRELATION ENERGY": -0.2320261414, # p4n 7489 "LCCD SINGLES ENERGY": 0.0000000000, 7490 "CCSD CORRELATION ENERGY": -0.22954333, 7491 "CCSD SINGLES ENERGY": 0.0, 7492 "(T) CORRECTION ENERGY": -0.00524393, 7493 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7494 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7495 }, 7496 }, 7497 { 7498 "meta": { 7499 "system": "h2o", 7500 "basis": "cfour-qz2p", 7501 "scf_type": "pk", 7502 "reference": "rhf", 7503 "fcae": "ae", 7504 "corl_type": "df", 7505 }, 7506 "data": { 7507 "HF TOTAL ENERGY": _scf_h2o_qz2p_pk_rhf, 7508 "HF TOTAL GRADIENT": _grad_scf_h2o_qz2p_pk_rhf, 7509 "HF TOTAL HESSIAN": _hess_scf_h2o_qz2p_pk_rhf, 7510 "MP2 CORRELATION ENERGY": -0.27018057, 7511 "MP2 SINGLES ENERGY": 0.0, 7512 "MP2 SAME-SPIN CORRELATION ENERGY": -0.06530212, 7513 "MP3 CORRELATION ENERGY": -0.27294176, # dfocc 7514 "MP3 SINGLES ENERGY": 0.0, 7515 "LCCD CORRELATION ENERGY": -0.2786878429, # p4n 7516 "LCCD SINGLES ENERGY": 0.0000000000, 7517 "CCSD CORRELATION ENERGY": -0.27570207, 7518 "CCSD SINGLES ENERGY": 0.0, 7519 "(T) CORRECTION ENERGY": -0.00726375, 7520 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7521 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7522 }, 7523 }, 7524 { 7525 "meta": { 7526 "system": "bh3p", 7527 "basis": "cc-pvdz", 7528 "scf_type": "pk", 7529 "reference": "uhf", 7530 "fcae": "ae", 7531 "corl_type": "df", 7532 }, 7533 "data": { 7534 "HF TOTAL ENERGY": _scf_bh3p_dz_pk_uhf, 7535 "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_pk_uhf, 7536 "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_pk_uhf, 7537 "MP2 CORRELATION ENERGY": -0.05945820694747983, 7538 "MP2 SINGLES ENERGY": 0.0, 7539 "MP2 SAME-SPIN CORRELATION ENERGY": -0.0019203155958724552, 7540 "MP3 CORRELATION ENERGY": -0.07486724, # dfocc 7541 "MP3 SINGLES ENERGY": 0.0, 7542 "MP3 SAME-SPIN CORRELATION ENERGY": -0.00235854, # dfocc 7543 "LCCD CORRELATION ENERGY": -0.0835080983, # p4n 7544 "LCCD SINGLES ENERGY": 0.0000000000, 7545 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0024018298, # dfocc 7546 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 7547 # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), 7548 }, 7549 }, 7550 { 7551 "meta": { 7552 "system": "nh2", 7553 "basis": "aug-cc-pvdz", 7554 "scf_type": "pk", 7555 "reference": "uhf", 7556 "fcae": "ae", 7557 "corl_type": "df", 7558 }, 7559 "data": { 7560 "HF TOTAL ENERGY": _scf_nh2_adz_pk_uhf, 7561 "HF TOTAL GRADIENT": _grad_scf_nh2_adz_pk_uhf, 7562 "HF TOTAL HESSIAN": _hess_scf_nh2_adz_pk_uhf, 7563 "MP2 CORRELATION ENERGY": -0.15484736, 7564 "MP2 SINGLES ENERGY": 0.0, 7565 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03523329, 7566 "MP3 CORRELATION ENERGY": -0.17098385, # dfocc 7567 "MP3 SINGLES ENERGY": 0.0, 7568 "MP3 SAME-SPIN CORRELATION ENERGY": -0.03530465, # dfocc 7569 "LCCD CORRELATION ENERGY": -0.1771107929, # p4n 7570 "LCCD SINGLES ENERGY": 0.0000000000, 7571 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0340809591, # dfocc 7572 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7573 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7574 }, 7575 }, 7576 { 7577 "meta": { 7578 "system": "nh2", 7579 "basis": "cfour-qz2p", 7580 "scf_type": "pk", 7581 "reference": "uhf", 7582 "fcae": "ae", 7583 "corl_type": "df", 7584 }, 7585 "data": { 7586 "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_uhf, 7587 "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_pk_uhf, 7588 "HF TOTAL HESSIAN": _hess_scf_nh2_qz2p_pk_uhf, 7589 "MP2 CORRELATION ENERGY": -0.19551918, 7590 "MP2 SINGLES ENERGY": 0.0, 7591 "MP2 SAME-SPIN CORRELATION ENERGY": -0.04161696, 7592 "MP3 CORRELATION ENERGY": -0.21084349, # dfocc 7593 "MP3 SINGLES ENERGY": 0.0, 7594 "MP3 SAME-SPIN CORRELATION ENERGY": -0.04130382, # dfocc 7595 "LCCD CORRELATION ENERGY": -0.2167841215, # p4n 7596 "LCCD SINGLES ENERGY": 0.0000000000, 7597 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0401306929, # dfocc 7598 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7599 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7600 }, 7601 }, 7602 { 7603 "meta": { 7604 "system": "bh3p", 7605 "basis": "cc-pvdz", 7606 "scf_type": "pk", 7607 "reference": "rohf", 7608 "fcae": "ae", 7609 "corl_type": "df", 7610 }, 7611 "data": { 7612 "HF TOTAL ENERGY": _scf_bh3p_dz_pk_rohf, 7613 "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_pk_rohf, 7614 "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_pk_rohf, 7615 "MP2 CORRELATION ENERGY": -0.0604460449537298, 7616 "MP2 SINGLES ENERGY": -0.0006940498589629459, 7617 "MP2 SAME-SPIN CORRELATION ENERGY": -0.0020066877639503184, 7618 "LCCD CORRELATION ENERGY": -0.0834825821, # p4n 7619 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 7620 # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), 7621 }, 7622 }, 7623 { 7624 "meta": { 7625 "system": "nh2", 7626 "basis": "aug-cc-pvdz", 7627 "scf_type": "pk", 7628 "reference": "rohf", 7629 "fcae": "ae", 7630 "corl_type": "df", 7631 }, 7632 "data": { 7633 "HF TOTAL ENERGY": _scf_nh2_adz_pk_rohf, 7634 "HF TOTAL GRADIENT": _grad_scf_nh2_adz_pk_rohf, 7635 "HF TOTAL HESSIAN": _hess_scf_nh2_adz_pk_rohf, 7636 "MP2 CORRELATION ENERGY": -0.15948289, 7637 "MP2 SINGLES ENERGY": -0.00282963, 7638 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03544835, 7639 "LCCD CORRELATION ENERGY": -0.1792713801, # p4n 7640 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7641 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7642 }, 7643 }, 7644 { 7645 "meta": { 7646 "system": "nh2", 7647 "basis": "cfour-qz2p", 7648 "scf_type": "pk", 7649 "reference": "rohf", 7650 "fcae": "ae", 7651 "corl_type": "df", 7652 }, 7653 "data": { 7654 "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_rohf, 7655 "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_pk_rohf, 7656 "HF TOTAL HESSIAN": _hess_scf_nh2_qz2p_pk_rohf, 7657 "MP2 CORRELATION ENERGY": -0.20052829, 7658 "MP2 SINGLES ENERGY": -0.00298375, 7659 "MP2 SAME-SPIN CORRELATION ENERGY": -0.04178599, 7660 "LCCD CORRELATION ENERGY": -0.2191002183, # p4n 7661 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7662 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7663 }, 7664 }, 7665 # <<< CONV-FC-DF >>> 7666 { 7667 "meta": { 7668 "system": "hf", 7669 "basis": "cc-pvdz", 7670 "scf_type": "pk", 7671 "reference": "rhf", 7672 "fcae": "fc", 7673 "corl_type": "df", 7674 }, 7675 "data": { 7676 "HF TOTAL ENERGY": _scf_hf_dz_pk_rhf, 7677 "HF TOTAL GRADIENT": _grad_scf_hf_dz_pk_rhf, 7678 "HF TOTAL HESSIAN": _hess_scf_hf_dz_pk_rhf, 7679 "MP2 CORRELATION ENERGY": -0.20162566806258586, 7680 "MP2 SINGLES ENERGY": 0.0, 7681 "MP2 SAME-SPIN CORRELATION ENERGY": -0.05352569481658172, 7682 "MP2 TOTAL GRADIENT": np.array( 7683 [0.0, 0.0, 0.00315485, 0.0, 0.0, -0.00315485] # dfmp2 findif-5 fc pk+df 7684 ).reshape((-1, 3)), 7685 "MP3 CORRELATION ENERGY": -0.20463304, # dfocc 7686 "MP3 SINGLES ENERGY": 0.0, 7687 "LCCD CORRELATION ENERGY": -0.2081020566, # p4n 7688 "LCCD SINGLES ENERGY": 0.0000000000, 7689 "CCSD CORRELATION ENERGY": -0.20695586, 7690 "CCSD SINGLES ENERGY": 0.0, 7691 "(T) CORRECTION ENERGY": -0.00192267, 7692 # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), 7693 # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), 7694 }, 7695 }, 7696 { 7697 "meta": { 7698 "system": "h2o", 7699 "basis": "aug-cc-pvdz", 7700 "scf_type": "pk", 7701 "reference": "rhf", 7702 "fcae": "fc", 7703 "corl_type": "df", 7704 }, 7705 "data": { 7706 "HF TOTAL ENERGY": _scf_h2o_adz_pk_rhf, 7707 "HF TOTAL GRADIENT": _grad_scf_h2o_adz_pk_rhf, 7708 "HF TOTAL HESSIAN": _hess_scf_h2o_adz_pk_rhf, 7709 "MP2 CORRELATION ENERGY": -0.21939942, 7710 "MP2 SINGLES ENERGY": 0.0, 7711 "MP2 SAME-SPIN CORRELATION ENERGY": -0.05588210, 7712 "MP3 CORRELATION ENERGY": -0.22425409, # dfocc 7713 "MP3 SINGLES ENERGY": 0.0, 7714 "LCCD CORRELATION ENERGY": -0.2297524911, # p4n 7715 "LCCD SINGLES ENERGY": 0.0000000000, 7716 "CCSD CORRELATION ENERGY": -0.22730597, 7717 "CCSD SINGLES ENERGY": 0.0, 7718 "(T) CORRECTION ENERGY": -0.00521769, 7719 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7720 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7721 }, 7722 }, 7723 { 7724 "meta": { 7725 "system": "h2o", 7726 "basis": "cfour-qz2p", 7727 "scf_type": "pk", 7728 "reference": "rhf", 7729 "fcae": "fc", 7730 "corl_type": "df", 7731 }, 7732 "data": { 7733 "HF TOTAL ENERGY": _scf_h2o_qz2p_pk_rhf, 7734 "HF TOTAL GRADIENT": _grad_scf_h2o_qz2p_pk_rhf, 7735 "HF TOTAL HESSIAN": _hess_scf_h2o_qz2p_pk_rhf, 7736 "MP2 CORRELATION ENERGY": -0.24514425, 7737 "MP2 SINGLES ENERGY": 0.0, 7738 "MP2 SAME-SPIN CORRELATION ENERGY": -0.06126481, 7739 "MP3 CORRELATION ENERGY": -0.24747778, # dfocc 7740 "MP3 SINGLES ENERGY": 0.0, 7741 "LCCD CORRELATION ENERGY": -0.2531939249, # p4n 7742 "LCCD SINGLES ENERGY": 0.0000000000, 7743 "CCSD CORRELATION ENERGY": -0.25033030, 7744 "CCSD SINGLES ENERGY": 0.0, 7745 "(T) CORRECTION ENERGY": -0.00709666, 7746 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7747 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7748 }, 7749 }, 7750 { 7751 "meta": { 7752 "system": "bh3p", 7753 "basis": "cc-pvdz", 7754 "scf_type": "pk", 7755 "reference": "uhf", 7756 "fcae": "fc", 7757 "corl_type": "df", 7758 }, 7759 "data": { 7760 "HF TOTAL ENERGY": _scf_bh3p_dz_pk_uhf, 7761 "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_pk_uhf, 7762 "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_pk_uhf, 7763 "MP2 CORRELATION ENERGY": -0.058392397606538686, 7764 "MP2 SINGLES ENERGY": 0.0, 7765 "MP2 SAME-SPIN CORRELATION ENERGY": -0.0017690135626491292, 7766 "MP3 CORRELATION ENERGY": -0.07380965, # dfocc 7767 "MP3 SINGLES ENERGY": 0.0, 7768 "MP3 SAME-SPIN CORRELATION ENERGY": -0.00220548, # dfocc 7769 "LCCD CORRELATION ENERGY": -0.0825046579, # p4n 7770 "LCCD SINGLES ENERGY": 0.0000000000, 7771 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0022547041, # dfocc 7772 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 7773 # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), 7774 }, 7775 }, 7776 { 7777 "meta": { 7778 "system": "nh2", 7779 "basis": "aug-cc-pvdz", 7780 "scf_type": "pk", 7781 "reference": "uhf", 7782 "fcae": "fc", 7783 "corl_type": "df", 7784 }, 7785 "data": { 7786 "HF TOTAL ENERGY": _scf_nh2_adz_pk_uhf, 7787 "HF TOTAL GRADIENT": _grad_scf_nh2_adz_pk_uhf, 7788 "HF TOTAL HESSIAN": _hess_scf_nh2_adz_pk_uhf, 7789 "MP2 CORRELATION ENERGY": -0.15241501, 7790 "MP2 SINGLES ENERGY": 0.0, 7791 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03448519, 7792 "MP3 CORRELATION ENERGY": -0.16869625, # dfocc 7793 "MP3 SINGLES ENERGY": 0.0, 7794 "MP3 SAME-SPIN CORRELATION ENERGY": -0.03460729, # dfocc 7795 "LCCD CORRELATION ENERGY": -0.1748557523, # p4n 7796 "LCCD SINGLES ENERGY": 0.0000000000, 7797 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0333918420, # dfocc 7798 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7799 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7800 }, 7801 }, 7802 { 7803 "meta": { 7804 "system": "nh2", 7805 "basis": "cfour-qz2p", 7806 "scf_type": "pk", 7807 "reference": "uhf", 7808 "fcae": "fc", 7809 "corl_type": "df", 7810 }, 7811 "data": { 7812 "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_uhf, 7813 "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_pk_uhf, 7814 "HF TOTAL HESSIAN": _hess_scf_nh2_qz2p_pk_uhf, 7815 "MP2 CORRELATION ENERGY": -0.17117615, 7816 "MP2 SINGLES ENERGY": 0.0, 7817 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03822512, 7818 "MP3 CORRELATION ENERGY": -0.18575590, # dfocc 7819 "MP3 SINGLES ENERGY": 0.0, 7820 "MP3 SAME-SPIN CORRELATION ENERGY": -0.03792262, # dfocc 7821 "LCCD CORRELATION ENERGY": -0.1917015960, # p4n 7822 "LCCD SINGLES ENERGY": 0.0000000000, 7823 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0367596684, # dfocc 7824 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7825 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7826 }, 7827 }, 7828 { 7829 "meta": { 7830 "system": "bh3p", 7831 "basis": "cc-pvdz", 7832 "scf_type": "pk", 7833 "reference": "rohf", 7834 "fcae": "fc", 7835 "corl_type": "df", 7836 }, 7837 "data": { 7838 "HF TOTAL ENERGY": _scf_bh3p_dz_pk_rohf, 7839 "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_pk_rohf, 7840 "HF TOTAL HESSIAN": _hess_scf_bh3p_dz_pk_rohf, 7841 "MP2 CORRELATION ENERGY": -0.05937514348825628, 7842 "MP2 SINGLES ENERGY": -0.0006883686516107368, 7843 "MP2 SAME-SPIN CORRELATION ENERGY": -0.0018536363586657242, 7844 "LCCD CORRELATION ENERGY": -0.0824786458, # p4n 7845 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 7846 # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), 7847 }, 7848 }, 7849 { 7850 "meta": { 7851 "system": "nh2", 7852 "basis": "aug-cc-pvdz", 7853 "scf_type": "pk", 7854 "reference": "rohf", 7855 "fcae": "fc", 7856 "corl_type": "df", 7857 }, 7858 "data": { 7859 "HF TOTAL ENERGY": _scf_nh2_adz_pk_rohf, 7860 "HF TOTAL GRADIENT": _grad_scf_nh2_adz_pk_rohf, 7861 "HF TOTAL HESSIAN": _hess_scf_nh2_adz_pk_rohf, 7862 "MP2 CORRELATION ENERGY": -0.15701209, 7863 "MP2 SINGLES ENERGY": -0.00280600, 7864 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03469422, 7865 "LCCD CORRELATION ENERGY": -0.1770018748, # p4n 7866 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7867 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7868 }, 7869 }, 7870 { 7871 "meta": { 7872 "system": "nh2", 7873 "basis": "cfour-qz2p", 7874 "scf_type": "pk", 7875 "reference": "rohf", 7876 "fcae": "fc", 7877 "corl_type": "df", 7878 }, 7879 "data": { 7880 "HF TOTAL ENERGY": _scf_nh2_qz2p_pk_rohf, 7881 "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_pk_rohf, 7882 "HF TOTAL HESSIAN": _hess_scf_nh2_qz2p_pk_rohf, 7883 "MP2 CORRELATION ENERGY": -0.17610830, 7884 "MP2 SINGLES ENERGY": -0.00294339, 7885 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03837541, 7886 "LCCD CORRELATION ENERGY": -0.1939912613, # p4n 7887 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7888 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7889 }, 7890 }, 7891 # <<< CD-AE-CD >>> 7892 { 7893 "meta": { 7894 "system": "hf", 7895 "basis": "cc-pvdz", 7896 "scf_type": "cd", 7897 "reference": "rhf", 7898 "fcae": "ae", 7899 "corl_type": "cd", 7900 }, 7901 "data": { 7902 "HF TOTAL ENERGY": _scf_hf_dz_cd_rhf, 7903 "HF TOTAL GRADIENT": _grad_scf_hf_dz_cd_rhf, 7904 "MP2 CORRELATION ENERGY": -0.20377328786815951, 7905 "MP2 SINGLES ENERGY": 0.0, 7906 "MP2 SAME-SPIN CORRELATION ENERGY": -0.05427570, 7907 "MP2 TOTAL GRADIENT": np.array( 7908 # dfocc findif-5 ae cd+cd 7909 [0.0, 0.0, 0.00281146, 0.0, 0.0, -0.00281146] 7910 ).reshape((-1, 3)), 7911 "MP3 CORRELATION ENERGY": -0.20647618, # dfocc 7912 "MP3 SINGLES ENERGY": 0.0, 7913 "LCCD CORRELATION ENERGY": -0.20990226, # dfocc 7914 "LCCD SINGLES ENERGY": 0.0000000000, 7915 "CCSD CORRELATION ENERGY": -0.20873986012771106, 7916 "CCSD SINGLES ENERGY": 0.0, 7917 "CCSD SAME-SPIN CORRELATION ENERGY": -0.04857381, 7918 "(T) CORRECTION ENERGY": -0.0019363109218456449, 7919 # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), 7920 # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), 7921 }, 7922 }, 7923 { 7924 "meta": { 7925 "system": "h2o", 7926 "basis": "aug-cc-pvdz", 7927 "scf_type": "cd", 7928 "reference": "rhf", 7929 "fcae": "ae", 7930 "corl_type": "cd", 7931 }, 7932 "data": { 7933 "HF TOTAL ENERGY": _scf_h2o_adz_cd_rhf, 7934 "HF TOTAL GRADIENT": _grad_scf_h2o_adz_cd_rhf, 7935 "MP2 CORRELATION ENERGY": -0.22188817, 7936 "MP2 SINGLES ENERGY": 0.0, 7937 "MP2 SAME-SPIN CORRELATION ENERGY": -0.05670210, 7938 "MP2 TOTAL GRADIENT": np.array( 7939 # dfocc findif-5 ae cd+cd 7940 [ 7941 0.0, 7942 0.0, 7943 0.009643414073, 7944 0.0, 7945 0.005501440694, 7946 -0.004821707036, 7947 0.0, 7948 -0.005501440694, 7949 -0.004821707036, 7950 ] 7951 ).reshape((-1, 3)), 7952 "MP3 CORRELATION ENERGY": -0.22643303, # dfocc 7953 "MP3 SINGLES ENERGY": 0.0, 7954 "LCCD CORRELATION ENERGY": -0.23188949, # dfocc 7955 "LCCD SINGLES ENERGY": 0.0000000000, 7956 "CCSD CORRELATION ENERGY": -0.22941290, 7957 "CCSD SINGLES ENERGY": 0.0, 7958 "CCSD SAME-SPIN CORRELATION ENERGY": -0.05017955, 7959 "(T) CORRECTION ENERGY": -0.00523867, 7960 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 7961 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 7962 }, 7963 }, 7964 { 7965 "meta": { 7966 "system": "h2o", 7967 "basis": "cfour-qz2p", 7968 "scf_type": "cd", 7969 "reference": "rhf", 7970 "fcae": "ae", 7971 "corl_type": "cd", 7972 }, 7973 "data": { 7974 "HF TOTAL ENERGY": _scf_h2o_qz2p_cd_rhf, 7975 "HF TOTAL GRADIENT": _grad_scf_h2o_qz2p_cd_rhf, 7976 "MP2 CORRELATION ENERGY": -0.27018399, 7977 "MP2 SINGLES ENERGY": 0.0, 7978 "MP2 SAME-SPIN CORRELATION ENERGY": -0.06530655, 7979 "MP2 TOTAL GRADIENT": np.array( 7980 # dfocc findif-5 ae cd+cd 7981 [ 7982 0.0, 7983 0.0, 7984 -0.000546229785, 7985 0.0, 7986 -0.000967320028, 7987 0.000273114892, 7988 0.0, 7989 0.000967320028, 7990 0.000273114892, 7991 ] 7992 ).reshape((-1, 3)), 7993 "MP3 CORRELATION ENERGY": -0.27294416, # dfocc 7994 "MP3 SINGLES ENERGY": 0.0, 7995 "LCCD CORRELATION ENERGY": -0.27869015, # dfocc 7996 "LCCD SINGLES ENERGY": 0.0000000000, 7997 "CCSD CORRELATION ENERGY": -0.27570421, 7998 "CCSD SINGLES ENERGY": 0.0, 7999 "CCSD SAME-SPIN CORRELATION ENERGY": -0.05801141, 8000 "(T) CORRECTION ENERGY": -0.00726395, 8001 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 8002 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 8003 }, 8004 }, 8005 { 8006 "meta": { 8007 "system": "bh3p", 8008 "basis": "cc-pvdz", 8009 "scf_type": "cd", 8010 "reference": "uhf", 8011 "fcae": "ae", 8012 "corl_type": "cd", 8013 }, 8014 "data": { 8015 "HF TOTAL ENERGY": _scf_bh3p_dz_cd_uhf, 8016 "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_cd_uhf, 8017 "MP2 CORRELATION ENERGY": -0.059476326350818454, 8018 "MP2 SINGLES ENERGY": 0.0, 8019 "MP2 SAME-SPIN CORRELATION ENERGY": -0.0019188791023, 8020 "MP2 TOTAL GRADIENT": np.array( 8021 # dfocc findif-5 ae cd+cd 8022 [ 8023 0.0, 8024 0.0, 8025 0.0125029, 8026 0.0, 8027 0.0, 8028 -0.01205882, 8029 0.0, 8030 0.01033888, 8031 -0.00022204, 8032 0.0, 8033 -0.01033888, 8034 -0.00022204, 8035 ] 8036 ).reshape((-1, 3)), 8037 "MP3 CORRELATION ENERGY": -0.07480952, # dfocc 8038 "MP3 SINGLES ENERGY": 0.0, 8039 "MP3 SAME-SPIN CORRELATION ENERGY": -0.00235716, # dfocc 8040 "MP3 TOTAL GRADIENT": np.array( 8041 [ 8042 0.0, 8043 0.0, 8044 0.009315056264, 8045 0.0, 8046 0.0, 8047 -0.009084753984, 8048 0.0, 8049 0.012696375212, 8050 -0.00011515114, 8051 0.0, 8052 -0.012696375212, 8053 -0.00011515114, 8054 ] 8055 ).reshape((-1, 3)), 8056 "LCCD CORRELATION ENERGY": -0.08343038, # dfocc 8057 "LCCD SINGLES ENERGY": 0.0000000000, 8058 "LCCD SAME-SPIN CORRELATION ENERGY": -0.00240059, # dfocc 8059 "LCCD TOTAL GRADIENT": np.array( 8060 [ 8061 0.0, 8062 0.0, 8063 0.004643130768, 8064 0.0, 8065 0.0, 8066 -0.004557062257, 8067 0.0, 8068 0.015239807714, 8069 -0.000043034255, 8070 0.0, 8071 -0.015239807714, 8072 -0.000043034255, 8073 ] 8074 ).reshape((-1, 3)), 8075 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 8076 # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), 8077 }, 8078 }, 8079 { 8080 "meta": { 8081 "system": "nh2", 8082 "basis": "aug-cc-pvdz", 8083 "scf_type": "cd", 8084 "reference": "uhf", 8085 "fcae": "ae", 8086 "corl_type": "cd", 8087 }, 8088 "data": { 8089 "HF TOTAL ENERGY": _scf_nh2_adz_cd_uhf, 8090 "HF TOTAL GRADIENT": _grad_scf_nh2_adz_cd_uhf, 8091 "MP2 CORRELATION ENERGY": -0.15485101, 8092 "MP2 SINGLES ENERGY": 0.0, 8093 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03520580, 8094 "MP2 TOTAL GRADIENT": np.array( 8095 [ # dfocc findif-5 ae cd+cd 8096 0.0, 8097 0.0, 8098 0.025470063809, 8099 0.0, 8100 0.013535107677, 8101 -0.012735031905, 8102 0.0, 8103 -0.013535107677, 8104 -0.012735031905, 8105 ] 8106 ).reshape((-1, 3)), 8107 "MP3 CORRELATION ENERGY": -0.17091879, # dfocc 8108 "MP3 SINGLES ENERGY": 0.0, 8109 "MP3 SAME-SPIN CORRELATION ENERGY": -0.03533750, # dfocc 8110 "LCCD CORRELATION ENERGY": -0.17701192, # dfocc 8111 "LCCD SINGLES ENERGY": 0.0000000000, 8112 "LCCD SAME-SPIN CORRELATION ENERGY": -0.03413070, # dfocc 8113 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 8114 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 8115 }, 8116 }, 8117 { 8118 "meta": { 8119 "system": "nh2", 8120 "basis": "cfour-qz2p", 8121 "scf_type": "cd", 8122 "reference": "uhf", 8123 "fcae": "ae", 8124 "corl_type": "cd", 8125 }, 8126 "data": { 8127 "HF TOTAL ENERGY": _scf_nh2_qz2p_cd_uhf, 8128 "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_cd_uhf, 8129 "MP2 CORRELATION ENERGY": -0.19552441, 8130 "MP2 SINGLES ENERGY": 0.0, 8131 "MP2 SAME-SPIN CORRELATION ENERGY": -0.04162127, 8132 "MP2 TOTAL GRADIENT": np.array( 8133 [ # dfocc findif-5 ae cd+cd 8134 0.0, 8135 0.0, 8136 0.013727424376, 8137 0.0, 8138 0.005348487843, 8139 -0.006863712188, 8140 0.0, 8141 -0.005348487843, 8142 -0.006863712188, 8143 ] 8144 ).reshape((-1, 3)), 8145 "MP3 CORRELATION ENERGY": -0.21084618, # dfocc 8146 "MP3 SINGLES ENERGY": 0.0, 8147 "MP3 SAME-SPIN CORRELATION ENERGY": -0.04130830, # dfocc 8148 "LCCD CORRELATION ENERGY": -0.21678706, # dfocc 8149 "LCCD SINGLES ENERGY": 0.0000000000, 8150 "LCCD SAME-SPIN CORRELATION ENERGY": -0.04013515, # dfocc 8151 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 8152 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 8153 }, 8154 }, 8155 { 8156 "meta": { 8157 "system": "bh3p", 8158 "basis": "cc-pvdz", 8159 "scf_type": "cd", 8160 "reference": "rohf", 8161 "fcae": "ae", 8162 "corl_type": "cd", 8163 }, 8164 "data": { 8165 "HF TOTAL ENERGY": _scf_bh3p_dz_cd_rohf, 8166 "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_cd_rohf, 8167 "MP2 CORRELATION ENERGY": -0.06046475293245379, 8168 "MP2 SINGLES ENERGY": -0.00069387098844, 8169 "MP2 SAME-SPIN CORRELATION ENERGY": -0.002005071400, 8170 "MP2 TOTAL GRADIENT": np.array( 8171 # dfocc findif-5 ae cd+cd 8172 [0.0, 0.0, 0.01359215, 0.0, 0.0, -0.01312116, 0.0, 0.01031541, -0.0002355, 0.0, -0.01031541, -0.0002355] 8173 ).reshape((-1, 3)), 8174 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 8175 # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), 8176 }, 8177 }, 8178 { 8179 "meta": { 8180 "system": "nh2", 8181 "basis": "aug-cc-pvdz", 8182 "scf_type": "cd", 8183 "reference": "rohf", 8184 "fcae": "ae", 8185 "corl_type": "cd", 8186 }, 8187 "data": { 8188 "HF TOTAL ENERGY": _scf_nh2_adz_cd_rohf, 8189 "HF TOTAL GRADIENT": _grad_scf_nh2_adz_cd_rohf, 8190 "MP2 CORRELATION ENERGY": -0.15948823, 8191 "MP2 SINGLES ENERGY": -0.00282948, 8192 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03542128, 8193 "MP2 TOTAL GRADIENT": np.array( 8194 [ # dfocc findif-5 ae cd+cd 8195 0.0, 8196 0.0, 8197 0.025588961002, 8198 0.0, 8199 0.013550360249, 8200 -0.012794480501, 8201 0.0, 8202 -0.013550360249, 8203 -0.012794480501, 8204 ] 8205 ).reshape((-1, 3)), 8206 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 8207 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 8208 }, 8209 }, 8210 { 8211 "meta": { 8212 "system": "nh2", 8213 "basis": "cfour-qz2p", 8214 "scf_type": "cd", 8215 "reference": "rohf", 8216 "fcae": "ae", 8217 "corl_type": "cd", 8218 }, 8219 "data": { 8220 "HF TOTAL ENERGY": _scf_nh2_qz2p_cd_rohf, 8221 "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_cd_rohf, 8222 "MP2 CORRELATION ENERGY": -0.20053352, 8223 "MP2 SINGLES ENERGY": -0.00298373, 8224 "MP2 SAME-SPIN CORRELATION ENERGY": -0.04179032, 8225 "MP2 TOTAL GRADIENT": np.array( 8226 [ # dfocc findif-5 ae cd+cd 8227 0.0, 8228 0.0, 8229 0.013884053665, 8230 0.0, 8231 0.005385412795, 8232 -0.006942026833, 8233 0.0, 8234 -0.005385412795, 8235 -0.006942026833, 8236 ] 8237 ).reshape((-1, 3)), 8238 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 8239 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 8240 }, 8241 }, 8242 # <<< CD-FC-CD >>> 8243 { 8244 "meta": { 8245 "system": "hf", 8246 "basis": "cc-pvdz", 8247 "scf_type": "cd", 8248 "reference": "rhf", 8249 "fcae": "fc", 8250 "corl_type": "cd", 8251 }, 8252 "data": { 8253 "HF TOTAL ENERGY": _scf_hf_dz_cd_rhf, 8254 "HF TOTAL GRADIENT": _grad_scf_hf_dz_cd_rhf, 8255 "MP2 CORRELATION ENERGY": -0.201619244596, 8256 "MP2 SINGLES ENERGY": 0.0, 8257 "MP2 SAME-SPIN CORRELATION ENERGY": -0.05348825, 8258 "MP2 TOTAL GRADIENT": np.array( 8259 # dfocc findif-5 fc cd+cd 8260 [0.0, 0.0, 0.00316665, 0.0, 0.0, -0.00316665] 8261 ).reshape((-1, 3)), 8262 "MP3 CORRELATION ENERGY": -0.20453260, # dfocc 8263 "MP3 SINGLES ENERGY": 0.0, 8264 "LCCD CORRELATION ENERGY": -0.20795503, # dfocc 8265 "LCCD SINGLES ENERGY": 0.0000000000, 8266 "CCSD CORRELATION ENERGY": -0.2068117080298787, 8267 "CCSD SINGLES ENERGY": 0.0, 8268 "CCSD SAME-SPIN CORRELATION ENERGY": -0.04787083, 8269 "(T) CORRECTION ENERGY": -0.0019204203743072874, 8270 # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), 8271 # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), 8272 }, 8273 }, 8274 { 8275 "meta": { 8276 "system": "h2o", 8277 "basis": "aug-cc-pvdz", 8278 "scf_type": "cd", 8279 "reference": "rhf", 8280 "fcae": "fc", 8281 "corl_type": "cd", 8282 }, 8283 "data": { 8284 "HF TOTAL ENERGY": _scf_h2o_adz_cd_rhf, 8285 "HF TOTAL GRADIENT": _grad_scf_h2o_adz_cd_rhf, 8286 "MP2 CORRELATION ENERGY": -0.21939907, 8287 "MP2 SINGLES ENERGY": 0.0, 8288 "MP2 SAME-SPIN CORRELATION ENERGY": -0.05583617, 8289 "MP2 TOTAL GRADIENT": np.array( 8290 # dfocc findif-5 fc cd+cd 8291 [ 8292 0.0, 8293 0.0, 8294 0.010264703011, 8295 0.0, 8296 0.00588885358, 8297 -0.005132351506, 8298 0.0, 8299 -0.00588885358, 8300 -0.005132351506, 8301 ] 8302 ).reshape((-1, 3)), 8303 "MP3 CORRELATION ENERGY": -0.22415794, # dfocc 8304 "MP3 SINGLES ENERGY": 0.0, 8305 "LCCD CORRELATION ENERGY": -0.22961642, # dfocc 8306 "LCCD SINGLES ENERGY": 0.0000000000, 8307 "CCSD CORRELATION ENERGY": -0.22717607, 8308 "CCSD SINGLES ENERGY": 0.0, 8309 "CCSD SAME-SPIN CORRELATION ENERGY": -0.04939986, 8310 "(T) CORRECTION ENERGY": -0.00521248, 8311 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 8312 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 8313 }, 8314 }, 8315 { 8316 "meta": { 8317 "system": "h2o", 8318 "basis": "cfour-qz2p", 8319 "scf_type": "cd", 8320 "reference": "rhf", 8321 "fcae": "fc", 8322 "corl_type": "cd", 8323 }, 8324 "data": { 8325 "HF TOTAL ENERGY": _scf_h2o_qz2p_cd_rhf, 8326 "HF TOTAL GRADIENT": _grad_scf_h2o_qz2p_cd_rhf, 8327 "MP2 CORRELATION ENERGY": -0.24514436, 8328 "MP2 SINGLES ENERGY": 0.0, 8329 "MP2 SAME-SPIN CORRELATION ENERGY": -0.06126931, 8330 "MP2 TOTAL GRADIENT": np.array( 8331 # dfocc findif-5 fc cd+cd 8332 [ 8333 0.0, 8334 0.0, 8335 0.000318778691, 8336 0.0, 8337 -0.000569356625, 8338 -0.000159389346, 8339 0.0, 8340 0.000569356625, 8341 -0.000159389346, 8342 ] 8343 ).reshape((-1, 3)), 8344 "MP3 CORRELATION ENERGY": -0.24747710, # dfocc 8345 "MP3 SINGLES ENERGY": 0.0, 8346 "LCCD CORRELATION ENERGY": -0.25319315, # dfocc 8347 "LCCD SINGLES ENERGY": 0.0000000000, 8348 "CCSD CORRELATION ENERGY": -0.25032939, 8349 "CCSD SINGLES ENERGY": 0.0, 8350 "CCSD SAME-SPIN CORRELATION ENERGY": -0.05405638, 8351 "(T) CORRECTION ENERGY": -0.00709686, 8352 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 8353 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 8354 }, 8355 }, 8356 { 8357 "meta": { 8358 "system": "bh3p", 8359 "basis": "cc-pvdz", 8360 "scf_type": "cd", 8361 "reference": "uhf", 8362 "fcae": "fc", 8363 "corl_type": "cd", 8364 }, 8365 "data": { 8366 "HF TOTAL ENERGY": _scf_bh3p_dz_cd_uhf, 8367 "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_cd_uhf, 8368 "MP2 CORRELATION ENERGY": -0.058410863785614, 8369 "MP2 SINGLES ENERGY": 0.0, 8370 "MP2 SAME-SPIN CORRELATION ENERGY": -0.001767642489, 8371 "MP2 TOTAL GRADIENT": np.array( 8372 # dfocc findif-5 fc cd+cd 8373 [ 8374 0.0, 8375 0.0, 8376 0.01230315, 8377 0.0, 8378 0.0, 8379 -0.01184537, 8380 0.0, 8381 0.01033427, 8382 -0.00022889, 8383 0.0, 8384 -0.01033427, 8385 -0.00022889, 8386 ] 8387 ).reshape((-1, 3)), 8388 "MP3 CORRELATION ENERGY": -0.07375232, # dfocc 8389 "MP3 SINGLES ENERGY": 0.0, 8390 "MP3 SAME-SPIN CORRELATION ENERGY": -0.00220415, # dfocc 8391 "MP3 TOTAL GRADIENT": np.array( 8392 [ 8393 0.0, 8394 0.0, 8395 0.009099123102, 8396 0.0, 8397 0.0, 8398 -0.008855857257, 8399 0.0, 8400 0.012692779327, 8401 -0.000121632922, 8402 0.0, 8403 -0.012692779327, 8404 -0.000121632922, 8405 ] 8406 ).reshape((-1, 3)), 8407 "LCCD CORRELATION ENERGY": -0.08242726, # dfocc 8408 "LCCD SINGLES ENERGY": 0.0000000000, 8409 "LCCD SAME-SPIN CORRELATION ENERGY": -0.00225350, # dfocc 8410 "LCCD TOTAL GRADIENT": np.array( 8411 [ 8412 0.0, 8413 0.0, 8414 0.004401363786, 8415 0.0, 8416 0.0, 8417 -0.004303629299, 8418 0.0, 8419 0.015236787233, 8420 -0.000048867243, 8421 0.0, 8422 -0.015236787233, 8423 -0.000048867243, 8424 ] 8425 ).reshape((-1, 3)), 8426 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 8427 # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), 8428 }, 8429 }, 8430 { 8431 "meta": { 8432 "system": "nh2", 8433 "basis": "aug-cc-pvdz", 8434 "scf_type": "cd", 8435 "reference": "uhf", 8436 "fcae": "fc", 8437 "corl_type": "cd", 8438 }, 8439 "data": { 8440 "HF TOTAL ENERGY": _scf_nh2_adz_cd_uhf, 8441 "HF TOTAL GRADIENT": _grad_scf_nh2_adz_cd_uhf, 8442 "MP2 CORRELATION ENERGY": -0.15241915, 8443 "MP2 SINGLES ENERGY": 0.0, 8444 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03445770, 8445 "MP2 TOTAL GRADIENT": np.array( 8446 [ # dfocc findif-5 fc cd+cd 8447 0.0, 8448 0.0, 8449 0.026258239074, 8450 0.0, 8451 0.01404196652, 8452 -0.013129119537, 8453 0.0, 8454 -0.01404196652, 8455 -0.013129119537, 8456 ] 8457 ).reshape((-1, 3)), 8458 "MP3 CORRELATION ENERGY": -0.16863165, # dfocc 8459 "MP3 SINGLES ENERGY": 0.0, 8460 "MP3 SAME-SPIN CORRELATION ENERGY": -0.03464009, # dfocc 8461 "LCCD CORRELATION ENERGY": -0.17475747, # dfocc 8462 "LCCD SINGLES ENERGY": 0.0000000000, 8463 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0334416820, # dfocc 8464 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 8465 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 8466 }, 8467 }, 8468 { 8469 "meta": { 8470 "system": "nh2", 8471 "basis": "cfour-qz2p", 8472 "scf_type": "cd", 8473 "reference": "uhf", 8474 "fcae": "fc", 8475 "corl_type": "cd", 8476 }, 8477 "data": { 8478 "HF TOTAL ENERGY": _scf_nh2_qz2p_cd_uhf, 8479 "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_cd_uhf, 8480 "MP2 CORRELATION ENERGY": -0.17117831, 8481 "MP2 SINGLES ENERGY": 0.0, 8482 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03822948, 8483 "MP2 TOTAL GRADIENT": np.array( 8484 [ # dfocc findif-5 fc cd+cd 8485 0.0, 8486 0.0, 8487 0.014735846129, 8488 0.0, 8489 0.005848618964, 8490 -0.007367923065, 8491 0.0, 8492 -0.005848618964, 8493 -0.007367923065, 8494 ] 8495 ).reshape((-1, 3)), 8496 "MP3 CORRELATION ENERGY": -0.18575577, # dfocc 8497 "MP3 SINGLES ENERGY": 0.0, 8498 "MP3 SAME-SPIN CORRELATION ENERGY": -0.03792717, # dfocc 8499 "LCCD CORRELATION ENERGY": -0.19170174, # dfocc 8500 "LCCD SINGLES ENERGY": 0.0000000000, 8501 "LCCD SAME-SPIN CORRELATION ENERGY": -0.03676422, # dfocc 8502 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 8503 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 8504 }, 8505 }, 8506 { 8507 "meta": { 8508 "system": "bh3p", 8509 "basis": "cc-pvdz", 8510 "scf_type": "cd", 8511 "reference": "rohf", 8512 "fcae": "fc", 8513 "corl_type": "cd", 8514 }, 8515 "data": { 8516 "HF TOTAL ENERGY": _scf_bh3p_dz_cd_rohf, 8517 "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_cd_rohf, 8518 "MP2 CORRELATION ENERGY": -0.05939419492939635, 8519 "MP2 SINGLES ENERGY": -0.0006881934, 8520 "MP2 SAME-SPIN CORRELATION ENERGY": -0.0018520881544, 8521 "MP2 TOTAL GRADIENT": np.array( 8522 # dfocc findif-5 fc cd+cd 8523 [ 8524 0.0, 8525 0.0, 8526 0.01338641, 8527 0.0, 8528 0.0, 8529 -0.01290149, 8530 0.0, 8531 0.01031066, 8532 -0.00024246, 8533 0.0, 8534 -0.01031066, 8535 -0.00024246, 8536 ] 8537 ).reshape((-1, 3)), 8538 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 8539 # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), 8540 }, 8541 }, 8542 { 8543 "meta": { 8544 "system": "nh2", 8545 "basis": "aug-cc-pvdz", 8546 "scf_type": "cd", 8547 "reference": "rohf", 8548 "fcae": "fc", 8549 "corl_type": "cd", 8550 }, 8551 "data": { 8552 "HF TOTAL ENERGY": _scf_nh2_adz_cd_rohf, 8553 "HF TOTAL GRADIENT": _grad_scf_nh2_adz_cd_rohf, 8554 "MP2 CORRELATION ENERGY": -0.15701792, 8555 "MP2 SINGLES ENERGY": -0.00280584, 8556 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03466715, 8557 "MP2 TOTAL GRADIENT": np.array( 8558 [ # dfocc findif-5 fc cd+cd 8559 0.0, 8560 0.0, 8561 0.026376923581, 8562 0.0, 8563 0.014055606253, 8564 -0.01318846179, 8565 0.0, 8566 -0.014055606253, 8567 -0.01318846179, 8568 ] 8569 ).reshape((-1, 3)), 8570 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 8571 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 8572 }, 8573 }, 8574 { 8575 "meta": { 8576 "system": "nh2", 8577 "basis": "cfour-qz2p", 8578 "scf_type": "cd", 8579 "reference": "rohf", 8580 "fcae": "fc", 8581 "corl_type": "cd", 8582 }, 8583 "data": { 8584 "HF TOTAL ENERGY": _scf_nh2_qz2p_cd_rohf, 8585 "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_cd_rohf, 8586 "MP2 CORRELATION ENERGY": -0.17611046, 8587 "MP2 SINGLES ENERGY": -0.00294336, 8588 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03837979, 8589 "MP2 TOTAL GRADIENT": np.array( 8590 [ # dfocc findif-5 fc cd+cd 8591 0.0, 8592 0.0, 8593 0.014889762324, 8594 0.0, 8595 0.00588299146, 8596 -0.007444881162, 8597 0.0, 8598 -0.00588299146, 8599 -0.007444881162, 8600 ] 8601 ).reshape((-1, 3)), 8602 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 8603 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 8604 }, 8605 }, 8606 # <<< CD-AE-DF >>> 8607 { 8608 "meta": { 8609 "system": "hf", 8610 "basis": "cc-pvdz", 8611 "scf_type": "cd", 8612 "reference": "rhf", 8613 "fcae": "ae", 8614 "corl_type": "df", 8615 }, 8616 "data": { 8617 "HF TOTAL ENERGY": _scf_hf_dz_cd_rhf, 8618 "HF TOTAL GRADIENT": _grad_scf_hf_dz_cd_rhf, 8619 "MP2 CORRELATION ENERGY": -0.2037748110768, 8620 "MP2 SINGLES ENERGY": 0.0, 8621 "MP2 SAME-SPIN CORRELATION ENERGY": -0.054311870576, 8622 "MP2 TOTAL GRADIENT": np.array( 8623 # dfmp2 findif-5 ae cd+df 8624 [0.0, 0.0, 0.00279182, 0.0, 0.0, -0.00279182] 8625 ).reshape((-1, 3)), 8626 "MP3 CORRELATION ENERGY": -0.20657173, # dfocc 8627 "MP3 SINGLES ENERGY": 0.0, 8628 "MP3 TOTAL GRADIENT": np.array([0.0, 0.0, -0.000934631868, 0.0, 0.0, 0.000934631868]).reshape((-1, 3)), 8629 "LCCD CORRELATION ENERGY": -0.2100441271, # p4n 8630 "LCCD SINGLES ENERGY": 0.0000000000, 8631 "LCCD TOTAL GRADIENT": np.array([0.0, 0.0, 0.00218256974, 0.0, 0.0, -0.00218256974]).reshape((-1, 3)), 8632 "CCSD CORRELATION ENERGY": -0.20887885, 8633 "CCSD SINGLES ENERGY": 0.0, 8634 "CCSD SAME-SPIN CORRELATION ENERGY": -0.04845784, 8635 "(T) CORRECTION ENERGY": -0.00193844, 8636 # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), 8637 # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), 8638 }, 8639 }, 8640 { 8641 "meta": { 8642 "system": "h2o", 8643 "basis": "aug-cc-pvdz", 8644 "scf_type": "cd", 8645 "reference": "rhf", 8646 "fcae": "ae", 8647 "corl_type": "df", 8648 }, 8649 "data": { 8650 "HF TOTAL ENERGY": _scf_h2o_adz_cd_rhf, 8651 "HF TOTAL GRADIENT": _grad_scf_h2o_adz_cd_rhf, 8652 "MP2 CORRELATION ENERGY": -0.22188866, 8653 "MP2 SINGLES ENERGY": 0.0, 8654 "MP2 SAME-SPIN CORRELATION ENERGY": -0.05674801, 8655 "MP3 CORRELATION ENERGY": -0.22652912, # dfocc 8656 "MP3 SINGLES ENERGY": 0.0, 8657 "LCCD CORRELATION ENERGY": -0.2320256729, # p4n 8658 "LCCD SINGLES ENERGY": 0.0000000000, 8659 "CCSD CORRELATION ENERGY": -0.22954292, 8660 "CCSD SINGLES ENERGY": 0.0, 8661 "CCSD SAME-SPIN CORRELATION ENERGY": -0.05010092, 8662 "(T) CORRECTION ENERGY": -0.00524386, 8663 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 8664 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 8665 }, 8666 }, 8667 { 8668 "meta": { 8669 "system": "h2o", 8670 "basis": "cfour-qz2p", 8671 "scf_type": "cd", 8672 "reference": "rhf", 8673 "fcae": "ae", 8674 "corl_type": "df", 8675 }, 8676 "data": { 8677 "HF TOTAL ENERGY": _scf_h2o_qz2p_cd_rhf, 8678 "HF TOTAL GRADIENT": _grad_scf_h2o_qz2p_cd_rhf, 8679 "MP2 CORRELATION ENERGY": -0.27017947, 8680 "MP2 SINGLES ENERGY": 0.0, 8681 "MP2 SAME-SPIN CORRELATION ENERGY": -0.06530177, 8682 "MP3 CORRELATION ENERGY": -0.27294050, # dfocc 8683 "MP3 SINGLES ENERGY": 0.0, 8684 "LCCD CORRELATION ENERGY": -0.2786865554, # p4n 8685 "LCCD SINGLES ENERGY": 0.0000000000, 8686 "CCSD CORRELATION ENERGY": -0.27570087, 8687 "CCSD SINGLES ENERGY": 0.0, 8688 "CCSD SAME-SPIN CORRELATION ENERGY": -0.05800702, 8689 "(T) CORRECTION ENERGY": -0.00726367, 8690 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 8691 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 8692 }, 8693 }, 8694 { 8695 "meta": { 8696 "system": "bh3p", 8697 "basis": "cc-pvdz", 8698 "scf_type": "cd", 8699 "reference": "uhf", 8700 "fcae": "ae", 8701 "corl_type": "df", 8702 }, 8703 "data": { 8704 "HF TOTAL ENERGY": _scf_bh3p_dz_cd_uhf, 8705 "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_cd_uhf, 8706 "MP2 CORRELATION ENERGY": -0.059456828193, 8707 "MP2 SINGLES ENERGY": 0.0, 8708 "MP2 SAME-SPIN CORRELATION ENERGY": -0.00192025457659, 8709 "MP3 CORRELATION ENERGY": -0.07486528, # dfocc 8710 "MP3 SINGLES ENERGY": 0.0, 8711 "MP3 SAME-SPIN CORRELATION ENERGY": -0.00235846, # dfocc 8712 "LCCD CORRELATION ENERGY": -0.0835057932, # p4n 8713 "LCCD SINGLES ENERGY": 0.0000000000, 8714 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0024017496, # dfocc 8715 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 8716 # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), 8717 }, 8718 }, 8719 { 8720 "meta": { 8721 "system": "nh2", 8722 "basis": "aug-cc-pvdz", 8723 "scf_type": "cd", 8724 "reference": "uhf", 8725 "fcae": "ae", 8726 "corl_type": "df", 8727 }, 8728 "data": { 8729 "HF TOTAL ENERGY": _scf_nh2_adz_cd_uhf, 8730 "HF TOTAL GRADIENT": _grad_scf_nh2_adz_cd_uhf, 8731 "MP2 CORRELATION ENERGY": -0.15484678, 8732 "MP2 SINGLES ENERGY": 0.0, 8733 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03523320, 8734 "MP3 CORRELATION ENERGY": -0.17098295, # dfocc 8735 "MP3 SINGLES ENERGY": 0.0, 8736 "MP3 SAME-SPIN CORRELATION ENERGY": -0.03530448, # dfocc 8737 "LCCD CORRELATION ENERGY": -0.1771099018, # p4n 8738 "LCCD SINGLES ENERGY": 0.0000000000, 8739 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0340807883, # dfocc 8740 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 8741 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 8742 }, 8743 }, 8744 { 8745 "meta": { 8746 "system": "nh2", 8747 "basis": "cfour-qz2p", 8748 "scf_type": "cd", 8749 "reference": "uhf", 8750 "fcae": "ae", 8751 "corl_type": "df", 8752 }, 8753 "data": { 8754 "HF TOTAL ENERGY": _scf_nh2_qz2p_cd_uhf, 8755 "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_cd_uhf, 8756 "MP2 CORRELATION ENERGY": -0.19551841, 8757 "MP2 SINGLES ENERGY": 0.0, 8758 "MP2 SAME-SPIN CORRELATION ENERGY": -0.04161663, 8759 "MP3 CORRELATION ENERGY": -0.21084263, # dfocc 8760 "MP3 SINGLES ENERGY": 0.0, 8761 "MP3 SAME-SPIN CORRELATION ENERGY": -0.04130347, # dfocc 8762 "LCCD CORRELATION ENERGY": -0.2167832515, # p4n 8763 "LCCD SINGLES ENERGY": 0.0000000000, 8764 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0401303480, # dfocc 8765 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 8766 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 8767 }, 8768 }, 8769 { 8770 "meta": { 8771 "system": "bh3p", 8772 "basis": "cc-pvdz", 8773 "scf_type": "cd", 8774 "reference": "rohf", 8775 "fcae": "ae", 8776 "corl_type": "df", 8777 }, 8778 "data": { 8779 "HF TOTAL ENERGY": _scf_bh3p_dz_cd_rohf, 8780 "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_cd_rohf, 8781 "MP2 CORRELATION ENERGY": -0.06044431529, 8782 "MP2 SINGLES ENERGY": -0.00069387098844, 8783 "MP2 SAME-SPIN CORRELATION ENERGY": -0.0020066063, 8784 "LCCD CORRELATION ENERGY": -0.0834800819, # p4n 8785 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 8786 # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), 8787 }, 8788 }, 8789 { 8790 "meta": { 8791 "system": "nh2", 8792 "basis": "aug-cc-pvdz", 8793 "scf_type": "cd", 8794 "reference": "rohf", 8795 "fcae": "ae", 8796 "corl_type": "df", 8797 }, 8798 "data": { 8799 "HF TOTAL ENERGY": _scf_nh2_adz_cd_rohf, 8800 "HF TOTAL GRADIENT": _grad_scf_nh2_adz_cd_rohf, 8801 "MP2 CORRELATION ENERGY": -0.15948219, 8802 "MP2 SINGLES ENERGY": -0.00282948, 8803 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03544828, 8804 "LCCD CORRELATION ENERGY": -0.1792705171, # p4n 8805 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 8806 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 8807 }, 8808 }, 8809 { 8810 "meta": { 8811 "system": "nh2", 8812 "basis": "cfour-qz2p", 8813 "scf_type": "cd", 8814 "reference": "rohf", 8815 "fcae": "ae", 8816 "corl_type": "df", 8817 }, 8818 "data": { 8819 "HF TOTAL ENERGY": _scf_nh2_qz2p_cd_rohf, 8820 "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_cd_rohf, 8821 "MP2 CORRELATION ENERGY": -0.20052752, 8822 "MP2 SINGLES ENERGY": -0.00298373, 8823 "MP2 SAME-SPIN CORRELATION ENERGY": -0.04178566, 8824 "LCCD CORRELATION ENERGY": -0.2190993784, # p4n 8825 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 8826 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 8827 }, 8828 }, 8829 # <<< CD-FC-DF >>> 8830 { 8831 "meta": { 8832 "system": "hf", 8833 "basis": "cc-pvdz", 8834 "scf_type": "cd", 8835 "reference": "rhf", 8836 "fcae": "fc", 8837 "corl_type": "df", 8838 }, 8839 "data": { 8840 "HF TOTAL ENERGY": _scf_hf_dz_cd_rhf, 8841 "HF TOTAL GRADIENT": _grad_scf_hf_dz_cd_rhf, 8842 "MP2 CORRELATION ENERGY": -0.2016205147678, 8843 "MP2 SINGLES ENERGY": 0.0, 8844 "MP2 SAME-SPIN CORRELATION ENERGY": -0.0535243575, 8845 "MP2 TOTAL GRADIENT": np.array( 8846 # dfmp2 findif-5 fc cd+df 8847 [0.0, 0.0, 0.00314686, 0.0, 0.0, -0.00314686] 8848 ).reshape((-1, 3)), 8849 "MP3 CORRELATION ENERGY": -0.20462784, # dfocc 8850 "MP3 SINGLES ENERGY": 0.0, 8851 "LCCD CORRELATION ENERGY": -0.2080964757, # p4n 8852 "LCCD SINGLES ENERGY": 0.0000000000, 8853 "CCSD CORRELATION ENERGY": -0.20695033, 8854 "CCSD SINGLES ENERGY": 0.0, 8855 "CCSD SAME-SPIN CORRELATION ENERGY": -0.04775464, 8856 "(T) CORRECTION ENERGY": -0.00192252, 8857 # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), 8858 # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), 8859 }, 8860 }, 8861 { 8862 "meta": { 8863 "system": "h2o", 8864 "basis": "aug-cc-pvdz", 8865 "scf_type": "cd", 8866 "reference": "rhf", 8867 "fcae": "fc", 8868 "corl_type": "df", 8869 }, 8870 "data": { 8871 "HF TOTAL ENERGY": _scf_h2o_adz_cd_rhf, 8872 "HF TOTAL GRADIENT": _grad_scf_h2o_adz_cd_rhf, 8873 "MP2 CORRELATION ENERGY": -0.21939916, 8874 "MP2 SINGLES ENERGY": 0.0, 8875 "MP2 SAME-SPIN CORRELATION ENERGY": -0.05588204, 8876 "MP3 CORRELATION ENERGY": -0.22425360, # dfocc 8877 "MP3 SINGLES ENERGY": 0.0, 8878 "LCCD CORRELATION ENERGY": -0.2297520405, # p4n 8879 "LCCD SINGLES ENERGY": 0.0000000000, 8880 "CCSD CORRELATION ENERGY": -0.22730558, 8881 "CCSD SINGLES ENERGY": 0.0, 8882 "CCSD SAME-SPIN CORRELATION ENERGY": -0.04932106, 8883 "(T) CORRECTION ENERGY": -0.00521762, 8884 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 8885 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 8886 }, 8887 }, 8888 { 8889 "meta": { 8890 "system": "h2o", 8891 "basis": "cfour-qz2p", 8892 "scf_type": "cd", 8893 "reference": "rhf", 8894 "fcae": "fc", 8895 "corl_type": "df", 8896 }, 8897 "data": { 8898 "HF TOTAL ENERGY": _scf_h2o_qz2p_cd_rhf, 8899 "HF TOTAL GRADIENT": _grad_scf_h2o_qz2p_cd_rhf, 8900 "MP2 CORRELATION ENERGY": -0.24514320, 8901 "MP2 SINGLES ENERGY": 0.0, 8902 "MP2 SAME-SPIN CORRELATION ENERGY": -0.06126448, 8903 "MP3 CORRELATION ENERGY": -0.24747659, # dfocc 8904 "MP3 SINGLES ENERGY": 0.0, 8905 "LCCD CORRELATION ENERGY": -0.2531926943, # p4n 8906 "LCCD SINGLES ENERGY": 0.0000000000, 8907 "CCSD CORRELATION ENERGY": -0.25032917, 8908 "CCSD SINGLES ENERGY": 0.0, 8909 "CCSD SAME-SPIN CORRELATION ENERGY": -0.05405189, 8910 "(T) CORRECTION ENERGY": -0.00709658, 8911 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 8912 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 8913 }, 8914 }, 8915 { 8916 "meta": { 8917 "system": "bh3p", 8918 "basis": "cc-pvdz", 8919 "scf_type": "cd", 8920 "reference": "uhf", 8921 "fcae": "fc", 8922 "corl_type": "df", 8923 }, 8924 "data": { 8925 "HF TOTAL ENERGY": _scf_bh3p_dz_cd_uhf, 8926 "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_cd_uhf, 8927 "MP2 CORRELATION ENERGY": -0.05839103061, 8928 "MP2 SINGLES ENERGY": 0.0, 8929 "MP2 SAME-SPIN CORRELATION ENERGY": -0.00176895897, 8930 "MP3 CORRELATION ENERGY": -0.07380770, # dfocc 8931 "MP3 SINGLES ENERGY": 0.0, 8932 "MP3 SAME-SPIN CORRELATION ENERGY": -0.00220541, # dfocc 8933 "LCCD CORRELATION ENERGY": -0.0825023638, # p4n 8934 "LCCD SINGLES ENERGY": 0.0000000000, 8935 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0022546311, # dfocc 8936 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 8937 # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), 8938 }, 8939 }, 8940 { 8941 "meta": { 8942 "system": "nh2", 8943 "basis": "aug-cc-pvdz", 8944 "scf_type": "cd", 8945 "reference": "uhf", 8946 "fcae": "fc", 8947 "corl_type": "df", 8948 }, 8949 "data": { 8950 "HF TOTAL ENERGY": _scf_nh2_adz_cd_uhf, 8951 "HF TOTAL GRADIENT": _grad_scf_nh2_adz_cd_uhf, 8952 "MP2 CORRELATION ENERGY": -0.15241445, 8953 "MP2 SINGLES ENERGY": 0.0, 8954 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03448512, 8955 "MP3 CORRELATION ENERGY": -0.16869538, # dfocc 8956 "MP3 SINGLES ENERGY": 0.0, 8957 "MP3 SAME-SPIN CORRELATION ENERGY": -0.03460714, # dfocc 8958 "LCCD CORRELATION ENERGY": -0.1748548876, # p4n 8959 "LCCD SINGLES ENERGY": 0.0000000000, 8960 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0333916888, # dfocc 8961 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 8962 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 8963 }, 8964 }, 8965 { 8966 "meta": { 8967 "system": "nh2", 8968 "basis": "cfour-qz2p", 8969 "scf_type": "cd", 8970 "reference": "uhf", 8971 "fcae": "fc", 8972 "corl_type": "df", 8973 }, 8974 "data": { 8975 "HF TOTAL ENERGY": _scf_nh2_qz2p_cd_uhf, 8976 "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_cd_uhf, 8977 "MP2 CORRELATION ENERGY": -0.17117540, 8978 "MP2 SINGLES ENERGY": 0.0, 8979 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03822480, 8980 "MP3 CORRELATION ENERGY": -0.18575507, # dfocc 8981 "MP3 SINGLES ENERGY": 0.0, 8982 "MP3 SAME-SPIN CORRELATION ENERGY": -0.03792228, # dfocc 8983 "LCCD CORRELATION ENERGY": -0.1917007514, # p4n 8984 "LCCD SINGLES ENERGY": 0.0000000000, 8985 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0367593319, # dfocc 8986 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 8987 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 8988 }, 8989 }, 8990 { 8991 "meta": { 8992 "system": "bh3p", 8993 "basis": "cc-pvdz", 8994 "scf_type": "cd", 8995 "reference": "rohf", 8996 "fcae": "fc", 8997 "corl_type": "df", 8998 }, 8999 "data": { 9000 "HF TOTAL ENERGY": _scf_bh3p_dz_cd_rohf, 9001 "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_cd_rohf, 9002 "MP2 CORRELATION ENERGY": -0.05937342969795, 9003 "MP2 SINGLES ENERGY": -0.0006881934, 9004 "MP2 SAME-SPIN CORRELATION ENERGY": -0.001853561678, 9005 "LCCD CORRELATION ENERGY": -0.0824761581, # p4n 9006 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 9007 # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), 9008 }, 9009 }, 9010 { 9011 "meta": { 9012 "system": "nh2", 9013 "basis": "aug-cc-pvdz", 9014 "scf_type": "cd", 9015 "reference": "rohf", 9016 "fcae": "fc", 9017 "corl_type": "df", 9018 }, 9019 "data": { 9020 "HF TOTAL ENERGY": _scf_nh2_adz_cd_rohf, 9021 "HF TOTAL GRADIENT": _grad_scf_nh2_adz_cd_rohf, 9022 "MP2 CORRELATION ENERGY": -0.15701141, 9023 "MP2 SINGLES ENERGY": -0.00280584, 9024 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03469416, 9025 "LCCD CORRELATION ENERGY": -0.1770010376, # p4n 9026 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 9027 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 9028 }, 9029 }, 9030 { 9031 "meta": { 9032 "system": "nh2", 9033 "basis": "cfour-qz2p", 9034 "scf_type": "cd", 9035 "reference": "rohf", 9036 "fcae": "fc", 9037 "corl_type": "df", 9038 }, 9039 "data": { 9040 "HF TOTAL ENERGY": _scf_nh2_qz2p_cd_rohf, 9041 "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_cd_rohf, 9042 "MP2 CORRELATION ENERGY": -0.17610756, 9043 "MP2 SINGLES ENERGY": -0.00294336, 9044 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03837509, 9045 "LCCD CORRELATION ENERGY": -0.1939904460, # p4n 9046 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 9047 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 9048 }, 9049 }, 9050 # <<< DF-AE-DF >>> 9051 { 9052 "meta": { 9053 "system": "hf", 9054 "basis": "cc-pvdz", 9055 "scf_type": "df", 9056 "reference": "rhf", 9057 "fcae": "ae", 9058 "corl_type": "df", 9059 }, 9060 "data": { 9061 "HF TOTAL ENERGY": _scf_hf_dz_df_rhf, 9062 "HF TOTAL GRADIENT": _grad_scf_hf_dz_df_rhf, 9063 "MP2 CORRELATION ENERGY": -0.2037649370559149, 9064 "MP2 SINGLES ENERGY": 0.0, 9065 "MP2 SAME-SPIN CORRELATION ENERGY": -0.05430875283333263, 9066 "MP2 TOTAL GRADIENT": np.array( 9067 [ # dfmp2 findif-5 ae df+df 9068 0.00000000000000, 9069 0.00000000000000, 9070 0.00279211492833, 9071 0.00000000000000, 9072 0.00000000000000, 9073 -0.00279211492833, 9074 ] 9075 ).reshape((-1, 3)), 9076 "MP3 CORRELATION ENERGY": -0.20656153, # dfocc 9077 "MP3 SINGLES ENERGY": 0.0, 9078 "MP3 TOTAL GRADIENT": np.array([0.0, 0.0, -0.000933466293, 0.0, 0.0, 0.000933466293]).reshape((-1, 3)), 9079 "LCCD CORRELATION ENERGY": -0.2100337333, # p4n 9080 "LCCD SINGLES ENERGY": 0.0000000000, 9081 "LCCD TOTAL GRADIENT": np.array([0.0, 0.0, 0.002183232102, 0.0, 0.0, -0.002183232102]).reshape((-1, 3)), 9082 "CCSD CORRELATION ENERGY": -0.20886884012911314, 9083 "CCSD SINGLES ENERGY": 0.0, 9084 "CCSD SAME-SPIN CORRELATION ENERGY": -0.04845491, 9085 "CCSD TOTAL GRADIENT": np.array( 9086 [ 9087 0.0, 9088 0.0, 9089 0.001970675302, 9090 0.0, 9091 0.0, 9092 -0.001970675302, 9093 ] 9094 ).reshape((-1, 3)), 9095 "(T) CORRECTION ENERGY": -0.0019380186429220421, 9096 # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), 9097 # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), 9098 }, 9099 }, 9100 { 9101 "meta": { 9102 "system": "h2o", 9103 "basis": "aug-cc-pvdz", 9104 "scf_type": "df", 9105 "reference": "rhf", 9106 "fcae": "ae", 9107 "corl_type": "df", 9108 }, 9109 "data": { 9110 "HF TOTAL ENERGY": _scf_h2o_adz_df_rhf, 9111 "HF TOTAL GRADIENT": _grad_scf_h2o_adz_df_rhf, 9112 "MP2 CORRELATION ENERGY": -0.22187976, 9113 "MP2 SINGLES ENERGY": 0.0, 9114 "MP2 SAME-SPIN CORRELATION ENERGY": -0.05674571, 9115 "MP2 TOTAL GRADIENT": np.array( 9116 [ # dfmp2 findif-5 ae df+df 9117 0.0, 9118 0.0, 9119 0.00962182765, 9120 0.0, 9121 0.005498317937, 9122 -0.004810913825, 9123 0.0, 9124 -0.005498317937, 9125 -0.004810913825, 9126 ] 9127 ).reshape((-1, 3)), 9128 "MP3 CORRELATION ENERGY": -0.22651881, # dfocc 9129 "MP3 SINGLES ENERGY": 0.0, 9130 "MP3 TOTAL GRADIENT": np.array( 9131 [0.0, 0.0, 0.004009128141, 0.0, 0.002552803039, -0.00200456407, 0.0, -0.002552803039, -0.00200456407] 9132 ).reshape((-1, 3)), 9133 "LCCD CORRELATION ENERGY": -0.2320149229, # p4n 9134 "LCCD SINGLES ENERGY": 0.0000000000, 9135 "LCCD TOTAL GRADIENT": np.array( 9136 [0.0, 0.0, 0.008561006838, 0.0, 0.005236802973, -0.004280503419, 0.0, -0.005236802973, -0.004280503419] 9137 ).reshape((-1, 3)), 9138 "CCSD CORRELATION ENERGY": -0.22953289, 9139 "CCSD SINGLES ENERGY": 0.0, 9140 "CCSD SAME-SPIN CORRELATION ENERGY": -0.05009877, 9141 "CCSD TOTAL GRADIENT": np.array( 9142 [ 9143 0.0, 9144 0.0, 9145 0.007518759967, 9146 0.0, 9147 0.004613106602, 9148 -0.003759379983, 9149 0.0, 9150 -0.004613106602, 9151 -0.003759379983, 9152 ] 9153 ).reshape((-1, 3)), 9154 "(T) CORRECTION ENERGY": -0.00524345, 9155 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 9156 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 9157 }, 9158 }, 9159 { 9160 "meta": { 9161 "system": "h2o", 9162 "basis": "cfour-qz2p", 9163 "scf_type": "df", 9164 "reference": "rhf", 9165 "fcae": "ae", 9166 "corl_type": "df", 9167 }, 9168 "data": { 9169 "HF TOTAL ENERGY": _scf_h2o_qz2p_df_rhf, 9170 "HF TOTAL GRADIENT": _grad_scf_h2o_qz2p_df_rhf, 9171 "MP2 CORRELATION ENERGY": -0.27016105, 9172 "MP2 SINGLES ENERGY": 0.0, 9173 "MP2 SAME-SPIN CORRELATION ENERGY": -0.06529808, 9174 "MP2 TOTAL GRADIENT": np.array( 9175 [ # dfmp2 findif-5 ae df+df 9176 0.0, 9177 0.0, 9178 -0.000566657943, 9179 0.0, 9180 -0.000968877215, 9181 0.000283328971, 9182 0.0, 9183 0.000968877215, 9184 0.000283328971, 9185 ] 9186 ).reshape((-1, 3)), 9187 "MP3 CORRELATION ENERGY": -0.27292175, # dfocc 9188 "MP3 SINGLES ENERGY": 0.0, 9189 "MP3 TOTAL GRADIENT": np.array( 9190 [0.0, 0.0, -0.007037747646, 0.0, -0.004494031919, 0.003518873823, 0.0, 0.004494031919, 0.003518873823] 9191 ).reshape((-1, 3)), 9192 "LCCD CORRELATION ENERGY": -0.2786671617, # p4n 9193 "LCCD SINGLES ENERGY": 0.0000000000, 9194 "LCCD TOTAL GRADIENT": np.array( 9195 [0.0, 0.0, -0.002344345036, 0.0, -0.001783728285, 0.001172172518, 0.0, 0.001783728285, 0.001172172518] 9196 ).reshape((-1, 3)), 9197 "CCSD CORRELATION ENERGY": -0.27568236, 9198 "CCSD SINGLES ENERGY": 0.0, 9199 "CCSD SAME-SPIN CORRELATION ENERGY": -0.05800380, 9200 "CCSD TOTAL GRADIENT": np.array( 9201 [0.0, 0.0, -0.003408844165, 0.0, -0.002343169064, 0.001704422083, 0.0, 0.002343169064, 0.001704422083] 9202 ).reshape((-1, 3)), 9203 "(T) CORRECTION ENERGY": -0.00726213, 9204 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 9205 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 9206 }, 9207 }, 9208 { 9209 "meta": { 9210 "system": "bh3p", 9211 "basis": "cc-pvdz", 9212 "scf_type": "df", 9213 "reference": "uhf", 9214 "fcae": "ae", 9215 "corl_type": "df", 9216 }, 9217 "data": { 9218 "HF TOTAL ENERGY": _scf_bh3p_dz_df_uhf, 9219 "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_df_uhf, 9220 "MP2 CORRELATION ENERGY": -0.0594557966607590, 9221 "MP2 SINGLES ENERGY": 0.0, 9222 "MP2 SAME-SPIN CORRELATION ENERGY": -0.001920220330437888, 9223 "MP2 TOTAL GRADIENT": np.array( 9224 [ # dfmp2 findif-5 ae df+df 9225 0.00000000000000, 9226 0.00000000000000, 9227 0.01252024755551, 9228 0.00000000000000, 9229 0.00000000000000, 9230 -0.01207773525598, 9231 0.00000000000000, 9232 0.01032204616770, 9233 -0.00022125614977, 9234 0.00000000000000, 9235 -0.01032204616770, 9236 -0.00022125614977, 9237 ] 9238 ).reshape((-1, 3)), 9239 "MP3 CORRELATION ENERGY": -0.07486350, # dfocc 9240 "MP3 SINGLES ENERGY": 0.0, 9241 "MP3 SAME-SPIN CORRELATION ENERGY": -0.00235837, # dfocc 9242 "MP3 TOTAL GRADIENT": np.array( 9243 [ 9244 0.0, 9245 0.0, 9246 0.009311184271, 9247 0.0, 9248 0.0, 9249 -0.009082434632, 9250 0.0, 9251 0.012724190366, 9252 -0.00011437482, 9253 0.0, 9254 -0.012724190366, 9255 -0.00011437482, 9256 ] 9257 ).reshape((-1, 3)), 9258 "LCCD CORRELATION ENERGY": -0.0835030877, # p4n 9259 "LCCD SINGLES ENERGY": 0.0000000000, 9260 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0024016379, # dfocc 9261 "LCCD TOTAL GRADIENT": np.array( 9262 [ 9263 0.0, 9264 0.0, 9265 0.004636606273, 9266 0.0, 9267 0.0, 9268 -0.004551154292, 9269 0.0, 9270 0.015266304532, 9271 -0.00004272599, 9272 0.0, 9273 -0.015266304532, 9274 -0.00004272599, 9275 ] 9276 ).reshape((-1, 3)), 9277 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 9278 # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), 9279 }, 9280 }, 9281 { 9282 "meta": { 9283 "system": "nh2", 9284 "basis": "aug-cc-pvdz", 9285 "scf_type": "df", 9286 "reference": "uhf", 9287 "fcae": "ae", 9288 "corl_type": "df", 9289 }, 9290 "data": { 9291 "HF TOTAL ENERGY": _scf_nh2_adz_df_uhf, 9292 "HF TOTAL GRADIENT": _grad_scf_nh2_adz_df_uhf, 9293 "MP2 CORRELATION ENERGY": -0.15483909, 9294 "MP2 SINGLES ENERGY": 0.0, 9295 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03523134, 9296 "MP2 TOTAL GRADIENT": np.array( 9297 [ # dfmp2 findif-5 ae df+df 9298 0.0, 9299 0.0, 9300 0.025476049585, 9301 0.0, 9302 0.013480567736, 9303 -0.012738024793, 9304 0.0, 9305 -0.013480567736, 9306 -0.012738024793, 9307 ] 9308 ).reshape((-1, 3)), 9309 "MP3 CORRELATION ENERGY": -0.17097347, # dfocc 9310 "MP3 SINGLES ENERGY": 0.0, 9311 "MP3 SAME-SPIN CORRELATION ENERGY": -0.03530244, # dfocc 9312 "MP3 TOTAL GRADIENT": np.array( 9313 [0.0, 0.0, 0.027082665714, 0.0, 0.014406579724, -0.013541332857, 0.0, -0.014406579724, -0.013541332857] 9314 ).reshape((-1, 3)), 9315 "LCCD CORRELATION ENERGY": -0.1770997033, # p4n 9316 "LCCD SINGLES ENERGY": 0.0000000000, 9317 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0340788149, # dfocc 9318 "LCCD TOTAL GRADIENT": np.array( 9319 [0.0, 0.0, 0.030686886723, 0.0, 0.016619966665, -0.015343443362, 0.0, -0.016619966665, -0.015343443362] 9320 ).reshape((-1, 3)), 9321 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 9322 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 9323 }, 9324 }, 9325 { 9326 "meta": { 9327 "system": "nh2", 9328 "basis": "cfour-qz2p", 9329 "scf_type": "df", 9330 "reference": "uhf", 9331 "fcae": "ae", 9332 "corl_type": "df", 9333 }, 9334 "data": { 9335 "HF TOTAL ENERGY": _scf_nh2_qz2p_df_uhf, 9336 "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_df_uhf, 9337 "MP2 CORRELATION ENERGY": -0.19550726, 9338 "MP2 SINGLES ENERGY": 0.0, 9339 "MP2 SAME-SPIN CORRELATION ENERGY": -0.04161470, 9340 "MP2 TOTAL GRADIENT": np.array( 9341 [ # dfmp2 findif-5 ae df+df 9342 0.0, 9343 0.0, 9344 0.013708831104, 9345 0.0, 9346 0.005340400162, 9347 -0.006854415552, 9348 0.0, 9349 -0.005340400162, 9350 -0.006854415552, 9351 ] 9352 ).reshape((-1, 3)), 9353 "MP3 CORRELATION ENERGY": -0.21083057, # dfocc 9354 "MP3 SINGLES ENERGY": 0.0, 9355 "MP3 SAME-SPIN CORRELATION ENERGY": -0.04130147, # dfocc 9356 "MP3 TOTAL GRADIENT": np.array( 9357 [0.0, 0.0, 0.014412459072, 0.0, 0.005610368822, -0.007206229536, 0.0, -0.005610368822, -0.007206229536] 9358 ).reshape((-1, 3)), 9359 "LCCD CORRELATION ENERGY": -0.2167706529, # p4n 9360 "LCCD SINGLES ENERGY": 0.0000000000, 9361 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0401283617, # dfocc 9362 "LCCD TOTAL GRADIENT": np.array( 9363 [0.0, 0.0, 0.018122428755, 0.0, 0.007810952273, -0.009061214377, 0.0, -0.007810952273, -0.009061214377] 9364 ).reshape((-1, 3)), 9365 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 9366 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 9367 }, 9368 }, 9369 { 9370 "meta": { 9371 "system": "bh3p", 9372 "basis": "cc-pvdz", 9373 "scf_type": "df", 9374 "reference": "rohf", 9375 "fcae": "ae", 9376 "corl_type": "df", 9377 }, 9378 "data": { 9379 "HF TOTAL ENERGY": _scf_bh3p_dz_df_rohf, 9380 "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_df_rohf, 9381 "MP2 CORRELATION ENERGY": -0.0604436327328384, 9382 "MP2 SINGLES ENERGY": -0.0006940750313001934, 9383 "MP2 SAME-SPIN CORRELATION ENERGY": -0.0020065676314032863, 9384 "MP2 TOTAL GRADIENT": np.array( 9385 [ # occ findif-5 ae df+df 9386 0.00000000000000, 9387 0.00000000000000, 9388 0.01361287313486, 9389 0.00000000000000, 9390 0.00000000000000, 9391 -0.01314329502424, 9392 0.00000000000000, 9393 0.01029838165151, 9394 -0.00023478905531, 9395 0.00000000000000, 9396 -0.01029838165151, 9397 -0.00023478905531, 9398 ] 9399 ).reshape((-1, 3)), 9400 "LCCD CORRELATION ENERGY": -0.0834776542, # p4n 9401 "LCCD TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 9402 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 9403 # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), 9404 }, 9405 }, 9406 { 9407 "meta": { 9408 "system": "nh2", 9409 "basis": "aug-cc-pvdz", 9410 "scf_type": "df", 9411 "reference": "rohf", 9412 "fcae": "ae", 9413 "corl_type": "df", 9414 }, 9415 "data": { 9416 "HF TOTAL ENERGY": _scf_nh2_adz_df_rohf, 9417 "HF TOTAL GRADIENT": _grad_scf_nh2_adz_df_rohf, 9418 "MP2 CORRELATION ENERGY": -0.15947485, 9419 "MP2 SINGLES ENERGY": -0.00282982, 9420 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03544639, 9421 "MP2 TOTAL GRADIENT": np.array( 9422 [ # dfmp2 findif-5 ae df+df 9423 0.0, 9424 0.0, 9425 0.025593521597, 9426 0.0, 9427 0.013495283342, 9428 -0.012796760798, 9429 0.0, 9430 -0.013495283342, 9431 -0.012796760798, 9432 ] 9433 ).reshape((-1, 3)), 9434 "LCCD CORRELATION ENERGY": -0.1792603912, # p4n 9435 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 9436 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 9437 }, 9438 }, 9439 { 9440 "meta": { 9441 "system": "nh2", 9442 "basis": "cfour-qz2p", 9443 "scf_type": "df", 9444 "reference": "rohf", 9445 "fcae": "ae", 9446 "corl_type": "df", 9447 }, 9448 "data": { 9449 "HF TOTAL ENERGY": _scf_nh2_qz2p_df_rohf, 9450 "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_df_rohf, 9451 "MP2 CORRELATION ENERGY": -0.20051655, 9452 "MP2 SINGLES ENERGY": -0.00298400, 9453 "MP2 SAME-SPIN CORRELATION ENERGY": -0.04178365, 9454 "MP2 TOTAL GRADIENT": np.array( 9455 [ # dfmp2 findif-5 ae df+df 9456 0.0, 9457 0.0, 9458 0.013865245912, 9459 0.0, 9460 0.005377216253, 9461 -0.006932622956, 9462 0.0, 9463 -0.005377216253, 9464 -0.006932622956, 9465 ] 9466 ).reshape((-1, 3)), 9467 "LCCD CORRELATION ENERGY": -0.2190866990, # p4n 9468 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 9469 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 9470 }, 9471 }, 9472 # <<< DF-FC-DF >>> 9473 { 9474 "meta": { 9475 "system": "hf", 9476 "basis": "cc-pvdz", 9477 "scf_type": "df", 9478 "reference": "rhf", 9479 "fcae": "fc", 9480 "corl_type": "df", 9481 }, 9482 "data": { 9483 "HF TOTAL ENERGY": _scf_hf_dz_df_rhf, 9484 "HF TOTAL GRADIENT": _grad_scf_hf_dz_df_rhf, 9485 "MP2 CORRELATION ENERGY": -0.201610660387, 9486 "MP2 SINGLES ENERGY": 0.0, 9487 "MP2 SAME-SPIN CORRELATION ENERGY": -0.0535212487451535, 9488 "MP2 TOTAL GRADIENT": np.array( 9489 [ # dfmp2 findif-5 fc df+df 9490 0.00000000000000, 9491 0.00000000000000, 9492 0.00314716362539, 9493 0.00000000000000, 9494 0.00000000000000, 9495 -0.00314716362539, 9496 ] 9497 ).reshape((-1, 3)), 9498 "MP3 CORRELATION ENERGY": -0.20461763, # dfocc 9499 "MP3 SINGLES ENERGY": 0.0, 9500 "MP3 TOTAL GRADIENT": np.array([0.0, 0.0, -0.000595617648, 0.0, 0.0, 0.000595617648]).reshape((-1, 3)), 9501 "LCCD CORRELATION ENERGY": -0.2080860831, # p4n 9502 "LCCD SINGLES ENERGY": 0.0000000000, 9503 "LCCD TOTAL GRADIENT": np.array([0.0, 0.0, 0.002514968877, 0.0, 0.0, -0.002514968877]).reshape((-1, 3)), 9504 "CCSD CORRELATION ENERGY": -0.20694032546082639, 9505 "CCSD SINGLES ENERGY": 0.0, 9506 "CCSD SAME-SPIN CORRELATION ENERGY": -0.04775171, 9507 "CCSD TOTAL GRADIENT": np.array( 9508 [ 9509 0.0, 9510 0.0, 9511 0.002316563628, 9512 0.0, 9513 0.0, 9514 -0.002316563628, 9515 ] 9516 ).reshape((-1, 3)), 9517 "(T) CORRECTION ENERGY": -0.001922093564526723, 9518 # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), 9519 # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), 9520 }, 9521 }, 9522 { 9523 "meta": { 9524 "system": "h2o", 9525 "basis": "aug-cc-pvdz", 9526 "scf_type": "df", 9527 "reference": "rhf", 9528 "fcae": "fc", 9529 "corl_type": "df", 9530 }, 9531 "data": { 9532 "HF TOTAL ENERGY": _scf_h2o_adz_df_rhf, 9533 "HF TOTAL GRADIENT": _grad_scf_h2o_adz_df_rhf, 9534 "MP2 CORRELATION ENERGY": -0.21939028, 9535 "MP2 SINGLES ENERGY": 0.0, 9536 "MP2 SAME-SPIN CORRELATION ENERGY": -0.05587974, 9537 "MP2 TOTAL GRADIENT": np.array( 9538 [ # dfmp2 findif-5 fc df+df 9539 0.0, 9540 0.0, 9541 0.010243193827, 9542 0.0, 9543 0.005885789424, 9544 -0.005121596913, 9545 0.0, 9546 -0.005885789424, 9547 -0.005121596913, 9548 ] 9549 ).reshape((-1, 3)), 9550 "MP3 CORRELATION ENERGY": -0.22424330, # dfocc 9551 "MP3 SINGLES ENERGY": 0.0, 9552 "MP3 TOTAL GRADIENT": np.array( 9553 [0.0, 0.0, 0.004605219936, 0.0, 0.002923029606, -0.002302609968, 0.0, -0.002923029606, -0.002302609968] 9554 ).reshape((-1, 3)), 9555 "LCCD CORRELATION ENERGY": -0.2297412879, # p4n 9556 "LCCD SINGLES ENERGY": 0.0000000000, 9557 "LCCD TOTAL GRADIENT": np.array( 9558 [0.0, 0.0, 0.009150916979, 0.0, 0.005603501036, -0.00457545849, 0.0, -0.005603501036, -0.00457545849] 9559 ).reshape((-1, 3)), 9560 "CCSD CORRELATION ENERGY": -0.22729554, 9561 "CCSD SINGLES ENERGY": 0.0, 9562 "CCSD SAME-SPIN CORRELATION ENERGY": -0.04931891, 9563 "CCSD TOTAL GRADIENT": np.array( 9564 [ 9565 0.0, 9566 0.0, 9567 0.008124347934, 9568 0.0, 9569 0.004987676555, 9570 -0.004062173967, 9571 0.0, 9572 -0.004987676555, 9573 -0.004062173967, 9574 ] 9575 ).reshape((-1, 3)), 9576 "(T) CORRECTION ENERGY": -0.00521721, 9577 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 9578 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 9579 }, 9580 }, 9581 { 9582 "meta": { 9583 "system": "h2o", 9584 "basis": "cfour-qz2p", 9585 "scf_type": "df", 9586 "reference": "rhf", 9587 "fcae": "fc", 9588 "corl_type": "df", 9589 }, 9590 "data": { 9591 "HF TOTAL ENERGY": _scf_h2o_qz2p_df_rhf, 9592 "HF TOTAL GRADIENT": _grad_scf_h2o_qz2p_df_rhf, 9593 "MP2 CORRELATION ENERGY": -0.24512893, 9594 "MP2 SINGLES ENERGY": 0.0, 9595 "MP2 SAME-SPIN CORRELATION ENERGY": -0.06126089, 9596 "MP2 TOTAL GRADIENT": np.array( 9597 [ # dfmp2 findif-5 fc df+df 9598 0.0, 9599 0.0, 9600 0.000298272081, 9601 0.0, 9602 -0.000570968013, 9603 -0.00014913604, 9604 0.0, 9605 0.000570968013, 9606 -0.00014913604, 9607 ] 9608 ).reshape((-1, 3)), 9609 "MP3 CORRELATION ENERGY": -0.24746227, # dfocc 9610 "MP3 SINGLES ENERGY": 0.0, 9611 "MP3 TOTAL GRADIENT": np.array( 9612 [0.0, 0.0, -0.006198368687, 0.0, -0.004115138427, 0.003099184344, 0.0, 0.004115138427, 0.003099184344] 9613 ).reshape((-1, 3)), 9614 "LCCD CORRELATION ENERGY": -0.2531777549, # p4n 9615 "LCCD SINGLES ENERGY": 0.0000000000, 9616 "LCCD TOTAL GRADIENT": np.array( 9617 [0.0, 0.0, -0.001506644114, 0.0, -0.001400658245, 0.000753322057, 0.0, 0.001400658245, 0.000753322057] 9618 ).reshape((-1, 3)), 9619 "CCSD CORRELATION ENERGY": -0.25031508, 9620 "CCSD SINGLES ENERGY": 0.0, 9621 "CCSD SAME-SPIN CORRELATION ENERGY": -0.05404876, 9622 "CCSD TOTAL GRADIENT": np.array( 9623 [ 9624 0.0, 9625 0.0, 9626 -0.002520920562, 9627 0.0, 9628 -0.001932133533, 9629 0.001260460281, 9630 0.0, 9631 0.001932133533, 9632 0.001260460281, 9633 ] 9634 ).reshape((-1, 3)), 9635 "(T) CORRECTION ENERGY": -0.00709505, 9636 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 9637 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 9638 }, 9639 }, 9640 { 9641 "meta": { 9642 "system": "bh3p", 9643 "basis": "cc-pvdz", 9644 "scf_type": "df", 9645 "reference": "uhf", 9646 "fcae": "fc", 9647 "corl_type": "df", 9648 }, 9649 "data": { 9650 "HF TOTAL ENERGY": _scf_bh3p_dz_df_uhf, 9651 "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_df_uhf, 9652 "MP2 CORRELATION ENERGY": -0.058390006825, 9653 "MP2 SINGLES ENERGY": 0.0, 9654 "MP2 SAME-SPIN CORRELATION ENERGY": -0.001768919072594215, 9655 "MP2 TOTAL GRADIENT": np.array( 9656 [ # dfmp2 findif-5 fc df+df 9657 0.00000000000000, 9658 0.00000000000000, 9659 0.01231996225662, 9660 0.00000000000000, 9661 0.00000000000000, 9662 -0.01186374280678, 9663 0.00000000000000, 9664 0.01031743020277, 9665 -0.00022810972492, 9666 0.00000000000000, 9667 -0.01031743020277, 9668 -0.00022810972492, 9669 ] 9670 ).reshape((-1, 3)), 9671 "MP3 CORRELATION ENERGY": -0.07380592, # dfocc 9672 "MP3 SINGLES ENERGY": 0.0, 9673 "MP3 SAME-SPIN CORRELATION ENERGY": -0.00220531, # dfocc 9674 "MP3 TOTAL GRADIENT": np.array( 9675 [ 9676 0.0, 9677 0.0, 9678 0.00909477332, 9679 0.0, 9680 0.0, 9681 -0.008853050692, 9682 0.0, 9683 0.012720593477, 9684 -0.000120861314, 9685 0.0, 9686 -0.012720593477, 9687 -0.000120861314, 9688 ] 9689 ).reshape((-1, 3)), 9690 "LCCD CORRELATION ENERGY": -0.0824996438, # p4n 9691 "LCCD SINGLES ENERGY": 0.0000000000, 9692 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0022545103, # dfocc 9693 "LCCD TOTAL GRADIENT": np.array( 9694 [ 9695 0.0, 9696 0.0, 9697 0.004394350773, 9698 0.0, 9699 0.0, 9700 -0.004297223912, 9701 0.0, 9702 0.0152632844, 9703 -0.000048563431, 9704 0.0, 9705 -0.0152632844, 9706 -0.000048563431, 9707 ] 9708 ).reshape((-1, 3)), 9709 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 9710 # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), 9711 }, 9712 }, 9713 { 9714 "meta": { 9715 "system": "nh2", 9716 "basis": "aug-cc-pvdz", 9717 "scf_type": "df", 9718 "reference": "uhf", 9719 "fcae": "fc", 9720 "corl_type": "df", 9721 }, 9722 "data": { 9723 "HF TOTAL ENERGY": _scf_nh2_adz_df_uhf, 9724 "HF TOTAL GRADIENT": _grad_scf_nh2_adz_df_uhf, 9725 "MP2 CORRELATION ENERGY": -0.15240678, 9726 "MP2 SINGLES ENERGY": 0.0, 9727 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03448325, 9728 "MP2 TOTAL GRADIENT": np.array( 9729 [ # dfmp2 findif-5 fc df+df 9730 0.0, 9731 0.0, 9732 0.026264866471, 9733 0.0, 9734 0.013987430104, 9735 -0.013132433236, 9736 0.0, 9737 -0.013987430104, 9738 -0.013132433236, 9739 ] 9740 ).reshape((-1, 3)), 9741 "MP3 CORRELATION ENERGY": -0.16868589, # dfocc 9742 "MP3 SINGLES ENERGY": 0.0, 9743 "MP3 SAME-SPIN CORRELATION ENERGY": -0.03460509, # dfocc 9744 "MP3 TOTAL GRADIENT": np.array( 9745 [0.0, 0.0, 0.027853586058, 0.0, 0.014898421791, -0.013926793029, 0.0, -0.014898421791, -0.013926793029] 9746 ).reshape((-1, 3)), 9747 "LCCD CORRELATION ENERGY": -0.1748446809, # p4n 9748 "LCCD SINGLES ENERGY": 0.0000000000, 9749 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0333897039, # dfocc 9750 "LCCD TOTAL GRADIENT": np.array( 9751 [0.0, 0.0, 0.031455324295, 0.0, 0.017108389967, -0.015727662148, 0.0, -0.017108389967, -0.015727662148] 9752 ).reshape((-1, 3)), 9753 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 9754 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 9755 }, 9756 }, 9757 { 9758 "meta": { 9759 "system": "nh2", 9760 "basis": "cfour-qz2p", 9761 "scf_type": "df", 9762 "reference": "uhf", 9763 "fcae": "fc", 9764 "corl_type": "df", 9765 }, 9766 "data": { 9767 "HF TOTAL ENERGY": _scf_nh2_qz2p_df_uhf, 9768 "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_df_uhf, 9769 "MP2 CORRELATION ENERGY": -0.17116675, 9770 "MP2 SINGLES ENERGY": 0.0, 9771 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03822296, 9772 "MP2 TOTAL GRADIENT": np.array( 9773 [ # dfmp2 findif-5 fc df+df 9774 0.0, 9775 0.0, 9776 0.01471721142, 9777 0.0, 9778 0.005840479593, 9779 -0.00735860571, 9780 0.0, 9781 -0.005840479593, 9782 -0.00735860571, 9783 ] 9784 ).reshape((-1, 3)), 9785 "MP3 CORRELATION ENERGY": -0.18574570, # dfocc 9786 "MP3 SINGLES ENERGY": 0.0, 9787 "MP3 SAME-SPIN CORRELATION ENERGY": -0.03792036, # dfocc 9788 "MP3 TOTAL GRADIENT": np.array( 9789 [0.0, 0.0, 0.015407701186, 0.0, 0.006091123422, -0.007703850593, 0.0, -0.006091123422, -0.007703850593] 9790 ).reshape((-1, 3)), 9791 "LCCD CORRELATION ENERGY": -0.1916908596, # p4n 9792 "LCCD SINGLES ENERGY": 0.0000000000, 9793 "LCCD SAME-SPIN CORRELATION ENERGY": -0.0367574293, 9794 "LCCD TOTAL GRADIENT": np.array( 9795 [0.0, 0.0, 0.019127907852, 0.0, 0.00829827557, -0.009563953926, 0.0, -0.00829827557, -0.009563953926] 9796 ).reshape((-1, 3)), 9797 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 9798 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 9799 }, 9800 }, 9801 { 9802 "meta": { 9803 "system": "bh3p", 9804 "basis": "cc-pvdz", 9805 "scf_type": "df", 9806 "reference": "rohf", 9807 "fcae": "fc", 9808 "corl_type": "df", 9809 }, 9810 "data": { 9811 "HF TOTAL ENERGY": _scf_bh3p_dz_df_rohf, 9812 "HF TOTAL GRADIENT": _grad_scf_bh3p_dz_df_rohf, 9813 "MP2 CORRELATION ENERGY": -0.059372748391, 9814 "MP2 SINGLES ENERGY": -0.000688391888527046, 9815 "MP2 SAME-SPIN CORRELATION ENERGY": -0.0018535174789756292, 9816 "MP2 TOTAL GRADIENT": np.array( 9817 [ # dfmp2 findif-5 fc df+df 9818 0.0, 9819 0.0, 9820 0.01340658, 9821 0.0, 9822 0.0, 9823 -0.01292306, 9824 0.0, 9825 0.01029363, 9826 -0.00024176, 9827 0.0, 9828 -0.01029363, 9829 -0.00024176, 9830 ] 9831 ).reshape((-1, 3)), 9832 "LCCD CORRELATION ENERGY": -0.0824737155, # p4n 9833 # "XXX TOTAL GRADIENT": np.zeros(12).reshape((-1, 3)), 9834 # "XXX TOTAL HESSIAN": np.zeros(144).reshape((12, 12)), 9835 }, 9836 }, 9837 { 9838 "meta": { 9839 "system": "nh2", 9840 "basis": "aug-cc-pvdz", 9841 "scf_type": "df", 9842 "reference": "rohf", 9843 "fcae": "fc", 9844 "corl_type": "df", 9845 }, 9846 "data": { 9847 "HF TOTAL ENERGY": _scf_nh2_adz_df_rohf, 9848 "HF TOTAL GRADIENT": _grad_scf_nh2_adz_df_rohf, 9849 "MP2 CORRELATION ENERGY": -0.15700408, 9850 "MP2 SINGLES ENERGY": -0.00280619, 9851 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03469227, 9852 "MP2 TOTAL GRADIENT": np.array( 9853 [ # dfmp2 findif-5 fc df+df 9854 0.0, 9855 0.0, 9856 0.026382129796, 9857 0.0, 9858 0.014000533629, 9859 -0.013191064898, 9860 0.0, 9861 -0.014000533629, 9862 -0.013191064898, 9863 ] 9864 ).reshape((-1, 3)), 9865 "LCCD CORRELATION ENERGY": -0.1769909051, # p4n 9866 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 9867 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 9868 }, 9869 }, 9870 { 9871 "meta": { 9872 "system": "nh2", 9873 "basis": "cfour-qz2p", 9874 "scf_type": "df", 9875 "reference": "rohf", 9876 "fcae": "fc", 9877 "corl_type": "df", 9878 }, 9879 "data": { 9880 "HF TOTAL ENERGY": _scf_nh2_qz2p_df_rohf, 9881 "HF TOTAL GRADIENT": _grad_scf_nh2_qz2p_df_rohf, 9882 "MP2 CORRELATION ENERGY": -0.17609909, 9883 "MP2 SINGLES ENERGY": -0.00294363, 9884 "MP2 SAME-SPIN CORRELATION ENERGY": -0.03837317, 9885 "MP2 TOTAL GRADIENT": np.array( 9886 [ # dfmp2 findif-5 fc df+df 9887 0.0, 9888 0.0, 9889 0.014870916178, 9890 0.0, 9891 0.00587474124, 9892 -0.007435458089, 9893 0.0, 9894 -0.00587474124, 9895 -0.007435458089, 9896 ] 9897 ).reshape((-1, 3)), 9898 "LCCD CORRELATION ENERGY": -0.1939804718, # p4n 9899 # "XXX TOTAL GRADIENT": np.zeros(9).reshape((-1, 3)), 9900 # "XXX TOTAL HESSIAN": np.zeros(81).reshape((9, 9)), 9901 }, 9902 }, 9903 # <<< lopsided SCF/CORL algorithms >>> 9904 { 9905 "meta": { 9906 "system": "hf", 9907 "basis": "cc-pvdz", 9908 "scf_type": "df", 9909 "reference": "rhf", 9910 "fcae": "fc", 9911 "corl_type": "conv", 9912 }, 9913 "data": { 9914 "HF TOTAL ENERGY": _scf_hf_dz_df_rhf, 9915 "HF TOTAL GRADIENT": _grad_scf_hf_dz_df_rhf, 9916 "MP2 CORRELATION ENERGY": -0.201612517228, 9917 "MP2 SINGLES ENERGY": 0.0, 9918 "MP2 SAME-SPIN CORRELATION ENERGY": -0.05348507322421174, 9919 "MP2 TOTAL GRADIENT": np.array( 9920 [0.0, 0.0, 0.00316682, 0.0, 0.0, -0.00316682] # occ findif-5 fc df+conv 9921 ).reshape((-1, 3)), 9922 "MP3 CORRELATION ENERGY": -0.20452073, 9923 "MP3 SINGLES ENERGY": 0.0, 9924 "MP3 SAME-SPIN CORRELATION ENERGY": -0.04918306, 9925 # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), 9926 # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), 9927 }, 9928 }, 9929 { 9930 "meta": { 9931 "system": "hf", 9932 "basis": "cc-pvdz", 9933 "scf_type": "cd", 9934 "reference": "rhf", 9935 "fcae": "fc", 9936 "corl_type": "conv", 9937 }, 9938 "data": { 9939 "HF TOTAL ENERGY": _scf_hf_dz_cd_rhf, 9940 "HF TOTAL GRADIENT": _grad_scf_hf_dz_cd_rhf, 9941 "MP2 CORRELATION ENERGY": -0.20162236483, 9942 "MP2 SINGLES ENERGY": 0.0, 9943 "MP2 SAME-SPIN CORRELATION ENERGY": -0.053488165399, 9944 "MP2 TOTAL GRADIENT": np.array( 9945 [0.0, 0.0, 0.00316652, 0.0, 0.0, -0.00316652] # occ findif-5 fc cd+conv 9946 ).reshape((-1, 3)), 9947 "MP3 CORRELATION ENERGY": -0.20453091, 9948 "MP3 SINGLES ENERGY": 0.0, 9949 "MP3 SAME-SPIN CORRELATION ENERGY": -0.04918609, 9950 # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), 9951 # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), 9952 }, 9953 }, 9954 # { 9955 # "meta": { 9956 # "system": "hf", 9957 # "basis": "cc-pvdz", 9958 # "scf_type": "df", 9959 # "reference": "rhf", 9960 # "fcae": "fc", 9961 # "corl_type": "cd", 9962 # }, 9963 # "data": { 9964 # "HF TOTAL ENERGY": _scf_hf_dz_df_rhf, 9965 # "MP2 CORRELATION ENERGY": -0.201609396752, 9966 # # "MP2 TOTAL ENERGY": -100.221010002381, 9967 # "MP2 SINGLES ENERGY": 0.0, 9968 # "MP2 SAME-SPIN CORRELATION ENERGY": -0.4, 9969 # }, 9970 # }, 9971 # { 9972 # "meta": { 9973 # "system": "bh3p", 9974 # "basis": "cc-pvdz", 9975 # "scf_type": "df", 9976 # "reference": "uhf", 9977 # "fcae": "fc", 9978 # "corl_type": "conv", 9979 # }, 9980 # "data": { 9981 # "HF TOTAL ENERGY": _scf_bh3p_dz_df_uhf, 9982 # "MP2 CORRELATION ENERGY": -0.058421122206, 9983 # # "MP2 TOTAL ENERGY": -26.003551681354, 9984 # "MP2 SINGLES ENERGY": 0.0, 9985 # "MP2 SAME-SPIN CORRELATION ENERGY": -0.5, 9986 # }, 9987 # }, 9988 # { 9989 # "meta": { 9990 # "system": "bh3p", 9991 # "basis": "cc-pvdz", 9992 # "scf_type": "df", 9993 # "reference": "uhf", 9994 # "fcae": "fc", 9995 # "corl_type": "cd", 9996 # }, 9997 # "data": { 9998 # "HF TOTAL ENERGY": _scf_bh3p_dz_df_uhf, 9999 # "MP2 CORRELATION ENERGY": -0.058409837177, 10000 # # "MP2 TOTAL ENERGY": -26.003540396324, 10001 # "MP2 SINGLES ENERGY": 0.0, 10002 # "MP2 SAME-SPIN CORRELATION ENERGY": -0.7, 10003 # }, 10004 # }, 10005 # { 10006 # "meta": { 10007 # "system": "bh3p", 10008 # "basis": "cc-pvdz", 10009 # "scf_type": "df", 10010 # "reference": "rohf", 10011 # "fcae": "fc", 10012 # "corl_type": "conv", 10013 # }, 10014 # "data": { 10015 # "HF TOTAL ENERGY": _scf_bh3p_dz_df_rohf, 10016 # "MP2 CORRELATION ENERGY": -0.060939211739, 10017 # # "MP2 TOTAL ENERGY": -26.004545733768, 10018 # "MP2 SINGLES ENERGY": 1.1, 10019 # "MP2 SAME-SPIN CORRELATION ENERGY": -1.1, 10020 # }, 10021 # }, 10022 # { 10023 # "meta": { 10024 # "system": "bh3p", 10025 # "basis": "cc-pvdz", 10026 # "scf_type": "df", 10027 # "reference": "rohf", 10028 # "fcae": "fc", 10029 # "corl_type": "cd", 10030 # }, 10031 # "data": { 10032 # "HF TOTAL ENERGY": _scf_bh3p_dz_df_rohf, 10033 # "MP2 CORRELATION ENERGY": -0.059393510962, 10034 # # "MP2 TOTAL ENERGY": -26.003000032991, 10035 # "MP2 SINGLES ENERGY": 1.3, 10036 # "MP2 SAME-SPIN CORRELATION ENERGY": -1.3, 10037 # }, 10038 # }, 10039 { 10040 "meta": { 10041 "system": "hf", 10042 "basis": "cc-pvdz", 10043 "scf_type": "df", 10044 "reference": "rhf", 10045 "fcae": "ae", 10046 "corl_type": "conv", 10047 }, 10048 "data": { 10049 "HF TOTAL ENERGY": _scf_hf_dz_df_rhf, 10050 "HF TOTAL GRADIENT": _grad_scf_hf_dz_df_rhf, 10051 "MP2 CORRELATION ENERGY": -0.2037668844651997, 10052 "MP2 SINGLES ENERGY": 0.0, 10053 "MP2 SAME-SPIN CORRELATION ENERGY": -0.05427252944164894, 10054 "MP2 TOTAL GRADIENT": np.array( 10055 [0.0, 0.0, 0.00281165, 0.0, 0.0, -0.00281165] # occ findif-5 ae df+conv 10056 ).reshape((-1, 3)), 10057 "MP3 CORRELATION ENERGY": -0.20646457, # dfocc 10058 "MP3 SINGLES ENERGY": 0.0, 10059 "MP3 SAME-SPIN CORRELATION ENERGY": -0.04988633, # dfocc 10060 "MP3 TOTAL GRADIENT": np.array([0.0, 0.0, -0.000924553428, 0.0, 0.0, 0.000924553428]).reshape((-1, 3)), 10061 "LCCD CORRELATION ENERGY": -0.2098900858, # p4n 10062 "LCCD SINGLES ENERGY": 0.0, 10063 "LCCD SAME-SPIN CORRELATION ENERGY": -0.048336089041, # fnocc 10064 "LCCD TOTAL GRADIENT": np.array([0.0, 0.0, 0.002196305414, 0.0, 0.0, -0.002196305414]).reshape((-1, 3)), 10065 "LCCSD CORRELATION ENERGY": -0.2107275173, # p4n 10066 "LCCSD SINGLES ENERGY": 0.0, 10067 "LCCSD SAME-SPIN CORRELATION ENERGY": -0.048456320034, # fnocc 10068 "CCSD CORRELATION ENERGY": -0.20872812, 10069 "CCSD SINGLES ENERGY": 0.0, 10070 "CCSD SAME-SPIN CORRELATION ENERGY": -0.04857038, 10071 # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), 10072 # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), 10073 }, 10074 }, 10075 { 10076 "meta": { 10077 "system": "hf", 10078 "basis": "cc-pvdz", 10079 "scf_type": "cd", 10080 "reference": "rhf", 10081 "fcae": "ae", 10082 "corl_type": "conv", 10083 }, 10084 "data": { 10085 "HF TOTAL ENERGY": _scf_hf_dz_cd_rhf, 10086 "HF TOTAL GRADIENT": _grad_scf_hf_dz_cd_rhf, 10087 "MP2 CORRELATION ENERGY": -0.2037767503537, 10088 "MP2 SINGLES ENERGY": 0.0, 10089 "MP2 SAME-SPIN CORRELATION ENERGY": -0.05427563053, 10090 "MP2 TOTAL GRADIENT": np.array( 10091 [0.0, 0.0, 0.00281136, 0.0, 0.0, -0.00281136] # occ findif-5 ae cd+conv 10092 ).reshape((-1, 3)), 10093 "MP3 CORRELATION ENERGY": -0.20647475, # dfocc 10094 "MP3 SINGLES ENERGY": 0.0, 10095 "MP3 SAME-SPIN CORRELATION ENERGY": -0.04988936, # dfocc 10096 "MP3 TOTAL GRADIENT": np.array([0.0, 0.0, -0.00092571521, 0.0, 0.0, 0.00092571521]).reshape((-1, 3)), 10097 "LCCD CORRELATION ENERGY": -0.2099004485, # p4n 10098 "LCCD SINGLES ENERGY": 0.0, 10099 "LCCD SAME-SPIN CORRELATION ENERGY": -0.048339111990, # fnocc 10100 "LCCD TOTAL GRADIENT": np.array([0.0, 0.0, 0.002195646447, 0.0, 0.0, -0.002195646447]).reshape((-1, 3)), 10101 "LCCSD CORRELATION ENERGY": -0.2107380019, # p4n 10102 "LCCSD SINGLES ENERGY": 0.0, 10103 "LCCSD SAME-SPIN CORRELATION ENERGY": -0.048459381537, # fnocc 10104 "CCSD CORRELATION ENERGY": -0.20873814, 10105 "CCSD SINGLES ENERGY": 0.0, 10106 "CCSD SAME-SPIN CORRELATION ENERGY": -0.04857333, 10107 # "XXX TOTAL GRADIENT": np.zeros(6).reshape((-1, 3)), 10108 # "XXX TOTAL HESSIAN": np.zeros(36).reshape((6, 6)), 10109 }, 10110 }, 10111 # { 10112 # "meta": { 10113 # "system": "hf", 10114 # "basis": "cc-pvdz", 10115 # "scf_type": "df", 10116 # "reference": "rhf", 10117 # "fcae": "ae", 10118 # "corl_type": "cd", 10119 # }, 10120 # "data": { 10121 # "HF TOTAL ENERGY": _scf_hf_dz_df_rhf, 10122 # "MP2 CORRELATION ENERGY": -2.3, 10123 # "MP2 SINGLES ENERGY": 0.0, 10124 # "MP2 SAME-SPIN CORRELATION ENERGY": -2.3, 10125 # }, 10126 # }, 10127 # { 10128 # "meta": { 10129 # "system": "bh3p", 10130 # "basis": "cc-pvdz", 10131 # "scf_type": "df", 10132 # "reference": "uhf", 10133 # "fcae": "ae", 10134 # "corl_type": "conv", 10135 # }, 10136 # "data": { 10137 # "HF TOTAL ENERGY": _scf_bh3p_dz_df_uhf, 10138 # "MP2 CORRELATION ENERGY": -2.4, 10139 # "MP2 SINGLES ENERGY": 0.0, 10140 # "MP2 SAME-SPIN CORRELATION ENERGY": -2.4, 10141 # }, 10142 # }, 10143 # { 10144 # "meta": { 10145 # "system": "bh3p", 10146 # "basis": "cc-pvdz", 10147 # "scf_type": "df", 10148 # "reference": "uhf", 10149 # "fcae": "ae", 10150 # "corl_type": "cd", 10151 # }, 10152 # "data": { 10153 # "HF TOTAL ENERGY": _scf_bh3p_dz_df_uhf, 10154 # "MP2 CORRELATION ENERGY": -2.5, 10155 # "MP2 SINGLES ENERGY": 0.0, 10156 # "MP2 SAME-SPIN CORRELATION ENERGY": -2.5, 10157 # }, 10158 # }, 10159 # { 10160 # "meta": { 10161 # "system": "bh3p", 10162 # "basis": "cc-pvdz", 10163 # "scf_type": "df", 10164 # "reference": "rohf", 10165 # "fcae": "ae", 10166 # "corl_type": "conv", 10167 # }, 10168 # "data": { 10169 # "HF TOTAL ENERGY": _scf_bh3p_dz_df_rohf, 10170 # "MP2 CORRELATION ENERGY": -2.7, 10171 # "MP2 SINGLES ENERGY": -2.7, 10172 # "MP2 SAME-SPIN CORRELATION ENERGY": -2.7, 10173 # }, 10174 # }, 10175 # { 10176 # "meta": { 10177 # "system": "bh3p", 10178 # "basis": "cc-pvdz", 10179 # "scf_type": "df", 10180 # "reference": "rohf", 10181 # "fcae": "ae", 10182 # "corl_type": "cd", 10183 # }, 10184 # "data": { 10185 # "HF TOTAL ENERGY": _scf_bh3p_dz_df_rohf, 10186 # "MP2 CORRELATION ENERGY": -2.8, 10187 # "MP2 SINGLES ENERGY": -2.8, 10188 # "MP2 SAME-SPIN CORRELATION ENERGY": -2.8, 10189 # }, 10190 # }, 10191] 10192 10193 10194for calc in _std_suite: 10195 if calc["data"]: 10196 if "MP2 CORRELATION ENERGY" in calc["data"]: 10197 calc["data"]["MP2 TOTAL ENERGY"] = calc["data"]["MP2 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10198 if "MP2 SINGLES ENERGY" in calc["data"]: 10199 calc["data"]["MP2 DOUBLES ENERGY"] = ( 10200 calc["data"]["MP2 CORRELATION ENERGY"] - calc["data"]["MP2 SINGLES ENERGY"] 10201 ) 10202 if "MP2 SAME-SPIN CORRELATION ENERGY" in calc["data"]: 10203 calc["data"]["MP2 OPPOSITE-SPIN CORRELATION ENERGY"] = ( 10204 calc["data"]["MP2 CORRELATION ENERGY"] 10205 - calc["data"]["MP2 SAME-SPIN CORRELATION ENERGY"] 10206 - calc["data"]["MP2 SINGLES ENERGY"] 10207 ) 10208 calc["data"]["SCS-MP2 CORRELATION ENERGY"] = ( 10209 (1 / 3) * calc["data"]["MP2 SAME-SPIN CORRELATION ENERGY"] 10210 + (6 / 5) * calc["data"]["MP2 OPPOSITE-SPIN CORRELATION ENERGY"] 10211 + calc["data"]["MP2 SINGLES ENERGY"] 10212 ) 10213 calc["data"]["SCS-MP2 TOTAL ENERGY"] = ( 10214 calc["data"]["SCS-MP2 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10215 ) 10216 10217 if "MP3 CORRELATION ENERGY" in calc["data"]: 10218 calc["data"]["MP3 TOTAL ENERGY"] = calc["data"]["MP3 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10219 if "MP2 CORRELATION ENERGY" in calc["data"]: 10220 calc["data"]["MP2.5 CORRELATION ENERGY"] = 0.5 * ( 10221 calc["data"]["MP3 CORRELATION ENERGY"] + calc["data"]["MP2 CORRELATION ENERGY"] 10222 ) 10223 calc["data"]["MP2.5 TOTAL ENERGY"] = ( 10224 calc["data"]["MP2.5 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10225 ) 10226 10227 if "MP3 SINGLES ENERGY" in calc["data"]: 10228 calc["data"]["MP3 DOUBLES ENERGY"] = ( 10229 calc["data"]["MP3 CORRELATION ENERGY"] - calc["data"]["MP3 SINGLES ENERGY"] 10230 ) 10231 if "MP2 SINGLES ENERGY" in calc["data"]: 10232 calc["data"]["MP2.5 SINGLES ENERGY"] = 0.5 * ( 10233 calc["data"]["MP3 SINGLES ENERGY"] + calc["data"]["MP2 SINGLES ENERGY"] 10234 ) 10235 calc["data"]["MP2.5 DOUBLES ENERGY"] = ( 10236 calc["data"]["MP2.5 CORRELATION ENERGY"] - calc["data"]["MP2.5 SINGLES ENERGY"] 10237 ) 10238 if "MP3 SAME-SPIN CORRELATION ENERGY" in calc["data"]: 10239 calc["data"]["MP3 OPPOSITE-SPIN CORRELATION ENERGY"] = ( 10240 calc["data"]["MP3 CORRELATION ENERGY"] 10241 - calc["data"]["MP3 SAME-SPIN CORRELATION ENERGY"] 10242 - calc["data"]["MP3 SINGLES ENERGY"] 10243 ) 10244 if "MP2 SAME-SPIN CORRELATION ENERGY" in calc["data"]: 10245 calc["data"]["MP2.5 SAME-SPIN CORRELATION ENERGY"] = 0.5 * ( 10246 calc["data"]["MP3 SAME-SPIN CORRELATION ENERGY"] 10247 + calc["data"]["MP2 SAME-SPIN CORRELATION ENERGY"] 10248 ) 10249 calc["data"]["MP2.5 OPPOSITE-SPIN CORRELATION ENERGY"] = ( 10250 calc["data"]["MP2.5 CORRELATION ENERGY"] 10251 - calc["data"]["MP2.5 SAME-SPIN CORRELATION ENERGY"] 10252 - calc["data"]["MP2.5 SINGLES ENERGY"] 10253 ) 10254 10255 if ( 10256 "MP3 TOTAL GRADIENT" in calc["data"] 10257 and "MP2 TOTAL GRADIENT" in calc["data"] 10258 and "HF TOTAL GRADIENT" in calc["data"] 10259 ): 10260 calc["data"]["MP2.5 TOTAL GRADIENT"] = 0.5 * ( 10261 calc["data"]["MP3 TOTAL GRADIENT"] + calc["data"]["MP2 TOTAL GRADIENT"] 10262 ) 10263 10264 if "MP4(SDQ) CORRELATION ENERGY" in calc["data"]: 10265 calc["data"]["MP4(SDQ) TOTAL ENERGY"] = ( 10266 calc["data"]["MP4(SDQ) CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10267 ) 10268 if "MP4(T) CORRECTION ENERGY" in calc["data"]: 10269 calc["data"]["MP4 CORRELATION ENERGY"] = ( 10270 calc["data"]["MP4(SDQ) CORRELATION ENERGY"] + calc["data"]["MP4(T) CORRECTION ENERGY"] 10271 ) 10272 calc["data"]["MP4 TOTAL ENERGY"] = ( 10273 calc["data"]["MP4 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10274 ) 10275 if "MP3 CORRELATION ENERGY" in calc["data"]: 10276 calc["data"]["MP4 CORRECTION ENERGY"] = ( 10277 calc["data"]["MP4 CORRELATION ENERGY"] - calc["data"]["MP3 CORRELATION ENERGY"] 10278 ) 10279 10280 if "CISD CORRELATION ENERGY" in calc["data"]: 10281 calc["data"]["CISD TOTAL ENERGY"] = ( 10282 calc["data"]["CISD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10283 ) 10284 10285 if "QCISD CORRELATION ENERGY" in calc["data"]: 10286 calc["data"]["QCISD TOTAL ENERGY"] = ( 10287 calc["data"]["QCISD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10288 ) 10289 if "QCISD(T) CORRECTION ENERGY" in calc["data"]: 10290 calc["data"]["QCISD(T) CORRELATION ENERGY"] = ( 10291 calc["data"]["QCISD CORRELATION ENERGY"] + calc["data"]["QCISD(T) CORRECTION ENERGY"] 10292 ) 10293 calc["data"]["QCISD(T) TOTAL ENERGY"] = ( 10294 calc["data"]["QCISD(T) CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10295 ) 10296 10297 if "FCI CORRELATION ENERGY" in calc["data"]: 10298 calc["data"]["FCI TOTAL ENERGY"] = calc["data"]["FCI CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10299 10300 if "LCCD CORRELATION ENERGY" in calc["data"]: 10301 calc["data"]["LCCD TOTAL ENERGY"] = ( 10302 calc["data"]["LCCD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10303 ) 10304 if "LCCD SINGLES ENERGY" in calc["data"]: 10305 calc["data"]["LCCD DOUBLES ENERGY"] = ( 10306 calc["data"]["LCCD CORRELATION ENERGY"] - calc["data"]["LCCD SINGLES ENERGY"] 10307 ) 10308 if "LCCD SAME-SPIN CORRELATION ENERGY" in calc["data"]: 10309 calc["data"]["LCCD OPPOSITE-SPIN CORRELATION ENERGY"] = ( 10310 calc["data"]["LCCD CORRELATION ENERGY"] 10311 - calc["data"]["LCCD SAME-SPIN CORRELATION ENERGY"] 10312 - calc["data"]["LCCD SINGLES ENERGY"] 10313 ) 10314 10315 if "LCCSD CORRELATION ENERGY" in calc["data"]: 10316 calc["data"]["LCCSD TOTAL ENERGY"] = ( 10317 calc["data"]["LCCSD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10318 ) 10319 if "LCCSD SINGLES ENERGY" in calc["data"]: 10320 calc["data"]["LCCSD DOUBLES ENERGY"] = ( 10321 calc["data"]["LCCSD CORRELATION ENERGY"] - calc["data"]["LCCSD SINGLES ENERGY"] 10322 ) 10323 if "LCCSD SAME-SPIN CORRELATION ENERGY" in calc["data"]: 10324 calc["data"]["LCCSD OPPOSITE-SPIN CORRELATION ENERGY"] = ( 10325 calc["data"]["LCCSD CORRELATION ENERGY"] 10326 - calc["data"]["LCCSD SAME-SPIN CORRELATION ENERGY"] 10327 - calc["data"]["LCCSD SINGLES ENERGY"] 10328 ) 10329 10330 if "CCD CORRELATION ENERGY" in calc["data"]: 10331 calc["data"]["CCD TOTAL ENERGY"] = calc["data"]["CCD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10332 if "CCD SINGLES ENERGY" in calc["data"]: 10333 calc["data"]["CCD DOUBLES ENERGY"] = ( 10334 calc["data"]["CCD CORRELATION ENERGY"] - calc["data"]["CCD SINGLES ENERGY"] 10335 ) 10336 if "CCD SAME-SPIN CORRELATION ENERGY" in calc["data"]: 10337 calc["data"]["CCD OPPOSITE-SPIN CORRELATION ENERGY"] = ( 10338 calc["data"]["CCD CORRELATION ENERGY"] 10339 - calc["data"]["CCD SAME-SPIN CORRELATION ENERGY"] 10340 - calc["data"]["CCD SINGLES ENERGY"] 10341 ) 10342 10343 if "CCSD CORRELATION ENERGY" in calc["data"]: 10344 calc["data"]["CCSD TOTAL ENERGY"] = ( 10345 calc["data"]["CCSD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10346 ) 10347 if "CCSD SINGLES ENERGY" in calc["data"]: 10348 calc["data"]["CCSD DOUBLES ENERGY"] = ( 10349 calc["data"]["CCSD CORRELATION ENERGY"] - calc["data"]["CCSD SINGLES ENERGY"] 10350 ) 10351 if "CCSD SAME-SPIN CORRELATION ENERGY" in calc["data"]: 10352 calc["data"]["CCSD OPPOSITE-SPIN CORRELATION ENERGY"] = ( 10353 calc["data"]["CCSD CORRELATION ENERGY"] 10354 - calc["data"]["CCSD SAME-SPIN CORRELATION ENERGY"] 10355 - calc["data"]["CCSD SINGLES ENERGY"] 10356 ) 10357 10358 if "T(CCSD) CORRECTION ENERGY" in calc["data"]: 10359 calc["data"]["CCSD+T(CCSD) CORRELATION ENERGY"] = ( 10360 calc["data"]["CCSD CORRELATION ENERGY"] + calc["data"]["T(CCSD) CORRECTION ENERGY"] 10361 ) 10362 calc["data"]["CCSD+T(CCSD) TOTAL ENERGY"] = ( 10363 calc["data"]["CCSD+T(CCSD) CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10364 ) 10365 10366 if "(T) CORRECTION ENERGY" in calc["data"]: 10367 calc["data"]["CCSD(T) CORRELATION ENERGY"] = ( 10368 calc["data"]["CCSD CORRELATION ENERGY"] + calc["data"]["(T) CORRECTION ENERGY"] 10369 ) 10370 calc["data"]["CCSD(T) TOTAL ENERGY"] = ( 10371 calc["data"]["CCSD(T) CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10372 ) 10373 10374 if "A-(T) CORRECTION ENERGY" in calc["data"]: 10375 calc["data"]["A-CCSD(T) CORRELATION ENERGY"] = ( 10376 calc["data"]["CCSD CORRELATION ENERGY"] + calc["data"]["A-(T) CORRECTION ENERGY"] 10377 ) 10378 calc["data"]["A-CCSD(T) TOTAL ENERGY"] = ( 10379 calc["data"]["A-CCSD(T) CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10380 ) 10381 10382 if "CCSDT-1A CORRELATION ENERGY" in calc["data"]: 10383 calc["data"]["CCSDT-1A TOTAL ENERGY"] = ( 10384 calc["data"]["CCSDT-1A CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10385 ) 10386 10387 if "CCSDT-1B CORRELATION ENERGY" in calc["data"]: 10388 calc["data"]["CCSDT-1B TOTAL ENERGY"] = ( 10389 calc["data"]["CCSDT-1B CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10390 ) 10391 10392 if "CCSDT-2 CORRELATION ENERGY" in calc["data"]: 10393 calc["data"]["CCSDT-2 TOTAL ENERGY"] = ( 10394 calc["data"]["CCSDT-2 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10395 ) 10396 10397 if "CCSDT-3 CORRELATION ENERGY" in calc["data"]: 10398 calc["data"]["CCSDT-3 TOTAL ENERGY"] = ( 10399 calc["data"]["CCSDT-3 CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10400 ) 10401 10402 if "CCSDT CORRELATION ENERGY" in calc["data"]: 10403 calc["data"]["CCSDT TOTAL ENERGY"] = ( 10404 calc["data"]["CCSDT CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10405 ) 10406 10407 if "(Q) CORRECTION ENERGY" in calc["data"]: 10408 calc["data"]["CCSDT(Q) CORRELATION ENERGY"] = ( 10409 calc["data"]["CCSDT CORRELATION ENERGY"] + calc["data"]["(Q) CORRECTION ENERGY"] 10410 ) 10411 calc["data"]["CCSDT(Q) TOTAL ENERGY"] = ( 10412 calc["data"]["CCSDT(Q) CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10413 ) 10414 10415 if "CCSDTQ CORRELATION ENERGY" in calc["data"]: 10416 calc["data"]["CCSDTQ TOTAL ENERGY"] = ( 10417 calc["data"]["CCSDTQ CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10418 ) 10419 10420 if "OLCCD CORRELATION ENERGY" in calc["data"]: 10421 calc["data"]["OLCCD TOTAL ENERGY"] = ( 10422 calc["data"]["OLCCD CORRELATION ENERGY"] + calc["data"]["HF TOTAL ENERGY"] 10423 ) 10424 calc["data"]["OLCCD OPPOSITE-SPIN CORRELATION ENERGY"] = ( 10425 calc["data"]["OLCCD CORRELATION ENERGY"] 10426 - calc["data"]["OLCCD REFERENCE CORRECTION ENERGY"] 10427 - calc["data"]["OLCCD SAME-SPIN CORRELATION ENERGY"] 10428 ) 10429 10430 calc["data"].update(_std_generics[f"{calc['meta']['system']}_{calc['meta']['basis']}_{calc['meta']['fcae']}"]) 10431 10432 10433def answer_hash(**kwargs): 10434 system = kwargs.pop("system") 10435 basis = kwargs.pop("basis") 10436 scf_type = kwargs.pop("scf_type") 10437 reference = kwargs.pop("reference") 10438 fcae = kwargs.pop("fcae") 10439 corl_type = kwargs.pop("corl_type") 10440 10441 return "_".join([system, basis, scf_type, reference, fcae, corl_type]) 10442 10443 10444std_suite = {answer_hash(**calc["meta"]): calc["data"] for calc in _std_suite} 10445