1# BSE Version v0.8.13+78.g32721c8f 2# Data downloaded on 2021-02-20T21:21 3# MIDI! version number 1 4# Description: VDZP Valence Double Zeta + Polarization on some atoms 5# Role: orbital 6# 7# If you downloaded data from the basis set 8# exchange or used the basis set exchange python library, please cite: 9# 10# pritchard2019a 11# Pritchard, Benjamin P., Altarawy, Doaa, Didier, Brett, Gibsom, Tara 12# D., Windus, Theresa L. 13# A New Basis Set Exchange: An Open, Up-to-date Resource for the 14# Molecular Sciences Community 15# J. Chem. Inf. Model. 59, 4814-4820 (2019) 16# 10.1021/acs.jcim.9b00725 17# 18# feller1996a 19# Feller, David 20# The role of databases in support of computational chemistry 21# calculations 22# J. Comput. Chem. 17, 1571-1586 (1996) 23# 10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P 24# 25# schuchardt2007a 26# Schuchardt, Karen L., Didier, Brett T., Elsethagen, Todd, Sun, Lisong, 27# Gurumoorthi, Vidhya, Chase, Jared, Li, Jun, Windus, Theresa L. 28# Basis Set Exchange: A Community Database for Computational Sciences 29# J. Chem. Inf. Model. 47, 1045-1052 (2007) 30# 10.1021/ci600510j 31# 32# 33# References for the basis set 34# 35# H 36# VDZ Valence Double Zeta: 2 Functions.'s/Valence AO 37# duijneveldt1971a 38# 39# Li 40# 41# thompson2001a 42# 43# C-F,P-Cl 44# VDZP Valence Double Zeta + Polarization on some atoms 45# easton1996a 46# 47# Si,Br,I 48# VDZP Valence Double Zeta + Polarization on some atoms 49# li1998a 50# 51# 52# 53# duijneveldt1971a 54# van Duijneveldt, F. B. 55# 56# Gaussian basis sets for the atoms H-Ne for use in molecular 57# calculations 58# 'IBM Research Laboratory' 59# Technical Report RJ 945, 1971 60# 61# easton1996a 62# Easton, R. Evan, Giesen, David J., Welch, Andrew, Cramer, Christopher 63# J., Truhlar, Donald G. 64# The MIDI! basis set for quantum mechanical calculations of molecular 65# geometries and partial charges 66# Theor. Chim. Acta 93, 281 (1996) 67# 10.1007/s002140050153 68# 69# li1998a 70# Li, Jiabo, Cramer, Christopher J., Truhlar, Donald G. 71# MIDI! basis set for silicon, bromine, and iodine 72# Theor. Chem. Acc. 99, 192--196 (1998) 73# 10.1007/s002140050323 74# 75# thompson2001a 76# Thompson, Jason D., Winget, Paul, Truhlar, Donald G. 77# MIDIX basis set for the lithium atom: Accurate geometries and atomic 78# partial charges for lithium compounds with minimal 79# computational cost 80# PhysChemComm 4, 72-77 (2001) 81# 10.1039/B105076C 82# 83# # 84basis "H_MIDI!" SPHERICAL 85#basis SET: (3s) -> [2s] 86H S 87 4.501800 0.070452 88 0.681444 0.407826 89H S 90 0.151398 1.000000 91end 92basis "Li_MIDI!" SPHERICAL 93#basis SET: (6s,1p) -> [3s,1p] 94Li S 95 35.0461500 0.737600000E-01 96 5.20169000 0.397471000 97 1.05624000 0.665092000 98Li S 99 0.715170000 -0.939700000E-01 100 0.705300000E-01 0.570100000 101Li S 102 0.273500000E-01 1.000000 103Li P 104 0.5 1.000000 105end 106basis "C_MIDI!" SPHERICAL 107#basis SET: (6s,3p) -> [3s,2p] 108C S 109 153.17226 0.070740 110 23.073030 0.395380 111 4.9232900 0.663311 112C S 113 5.725570 -0.081380 114 0.455040 0.574853 115C S 116 0.147070 1.000000 117C P 118 4.251310 0.109931 119 0.863270 0.462713 120C P 121 0.201350 1.000000 122end 123basis "N_MIDI!" SPHERICAL 124#basis SET: (6s,3p,1d) -> [3s,2p,1d] 125N S 126 218.36449 0.067870 127 32.598890 0.390202 128 6.9173900 0.670083 129N S 130 8.326380 -0.080890 131 0.659190 0.567202 132N S 133 0.210090 1.000000 134N P 135 6.120350 0.115919 136 1.259380 0.469958 137N P 138 0.291450 1.000000 139N D 140 0.850000 1.000000 141end 142basis "O_MIDI!" SPHERICAL 143#basis SET: (6s,3p,1d) -> [3s,2p,1d] 144O S 145 281.86658 0.069060 146 42.416000 0.393159 147 9.0956200 0.665669 148O S 149 11.46603 -0.080820 150 0.887860 0.582090 151O S 152 0.278800 1.000000 153O P 154 8.047240 0.124271 155 1.668420 0.476594 156O P 157 0.372510 1.000000 158O D 159 0.800000 1.000000 160end 161basis "F_MIDI!" SPHERICAL 162#basis SET: (6s,3p,1d) -> [3s,2p,1d] 163F S 164 368.37112 0.067040 165 55.061060 0.389249 166 11.747670 0.670788 167F S 168 15.15184 -0.080550 169 1.151370 0.587729 170F S 171 0.358110 1.000000 172F P 173 10.57707 0.126270 174 2.194980 0.477948 175F P 176 0.479370 1.000000 177F D 178 1.000000 1.000000 179end 180basis "Si_MIDI!" SPHERICAL 181#basis SET: (9s,6p,1d) -> [4s,3p,1d] 182Si S 183 910.6550 0.066082 184 137.3360 0.386229 185 29.76010 0.672380 186Si S 187 36.67160 -0.104511 188 8.317290 0.107410 189 2.216450 0.951446 190Si S 191 1.079130 -0.376108 192 0.302422 1.251650 193Si S 194 0.093339 1.0 195Si P 196 36.67160 0.113355 197 8.317290 0.457578 198 2.216450 0.607427 199Si P 200 1.079130 0.067103 201 0.302422 0.956883 202Si P 203 0.093339 1.0 204Si D 205 0.4 1.0 206end 207basis "P_MIDI!" SPHERICAL 208#basis SET: (9s,6p,1d) -> [4s,3p,1d] 209P S 210 1053.2658 0.065865 211 158.79044 0.384578 212 34.424407 0.673963 213P S 214 45.45038 -0.092655 215 3.899926 0.626513 216 1.488507 0.441039 217P S 218 2.300841 -0.180549 219 0.298959 0.680952 220P S 221 0.108854 1.000000 222P P 223 46.100019 0.105388 224 10.165057 0.459712 225 2.644794 0.613714 226P P 227 0.632686 0.235885 228 0.240219 0.554160 229P P 230 0.086447 1.000000 231P D 232 0.250000 1.000000 233end 234basis "S_MIDI!" SPHERICAL 235#basis SET: (9s,6p,1d) -> [4s,3p,1d] 236S S 237 1201.4584 0.065765 238 181.39212 0.383948 239 39.404795 0.674372 240S S 241 52.13903 -0.094232 242 4.528799 0.635468 243 1.754938 0.431506 244S S 245 2.840437 0.190042 246 0.381433 -0.685527 247S S 248 0.138786 1.000000 249S P 250 54.644071 0.103673 251 12.122902 0.458190 252 3.2065040 0.613400 253S P 254 0.318130 1.000000 255S P 256 0.863274 0.229436 257 0.108679 0.353700 258S D 259 0.400000 1.000000 260end 261basis "Cl_MIDI!" SPHERICAL 262#basis SET: (9s,6p,1d) -> [4s,3p,1d] 263Cl S 264 1362.0220 0.065544 265 205.81110 0.382987 266 44.772167 0.675210 267Cl S 268 59.225732 -0.095620 269 5.213902 0.641426 270 2.047346 0.425153 271Cl S 272 3.419712 0.196401 273 0.470017 -0.692360 274Cl S 275 0.169958 1.000000 276Cl P 277 64.099958 0.101789 278 14.287139 0.456107 279 3.828135 0.614282 280Cl P 281 0.396004 1.000000 282Cl P 283 1.095126 0.235903 284 0.132176 0.346600 285Cl D 286 0.650000 1.000000 287end 288basis "Br_MIDI!" SPHERICAL 289#basis SET: (12s,9p,4d) -> [5s,4p,2d] 290Br S 291 6103.2899 0.06241800 292 923.69743 0.37204100 293 202.52031 0.68587300 294Br S 295 270.60150 -0.11214900 296 58.253570 0.09314500 297 18.469330 0.96167900 298Br S 299 19.761420 -0.29387000 300 6.8217520 0.28026600 301 2.2916290 0.90203600 302Br S 303 2.1312060 -0.65180300 304 0.4993540 1.33601200 305Br S 306 0.1647640 1.0 307Br P 308 270.60150 0.14775100 309 58.253570 0.60105600 310 18.469330 0.41287000 311Br P 312 19.761420 0.02500700 313 6.8217520 0.48661000 314 2.2916290 0.58242300 315Br P 316 2.1312060 0.02870800 317 0.4993540 0.98407000 318Br P 319 0.1647640 1.0 320Br D 321 33.965097 0.14966700 322 8.9008310 0.51174800 323 2.4284360 0.57591500 324Br D 325 0.40 1.0 326end 327basis "I_MIDI!" SPHERICAL 328#basis SET: (15s,12p,7d) -> [6s,5p,3d] 329I S 330 14351.186 0.061003 331 2173.0741 0.366640 332 477.87205 0.691131 333I S 334 648.1887 -0.112851 335 140.3064 0.083228 336 45.69880 0.969752 337I S 338 56.69469 -0.273697 339 27.48875 0.046500 340 8.209096 1.091576 341I S 342 8.191679 -0.450828 343 3.244596 0.463209 344 1.300489 0.838636 345I S 346 1.451380 -0.665852 347 0.328103 1.328584 348I S 349 0.115076 1.00000 350I P 351 648.1887 0.154114 352 140.3064 0.619462 353 45.69880 0.383758 354I P 355 56.69469 -0.152322 356 27.48875 0.543769 357 8.209096 0.656168 358I P 359 8.191679 0.011870 360 3.244596 0.526525 361 1.300489 0.526608 362I P 363 1.451380 0.027541 364 .3281030 0.985137 365I P 366 0.115076 1.00000 367I D 368 128.09026 0.115864 369 35.982378 0.482049 370 11.551116 0.589445 371I D 372 6.146152 0.268182 373 2.220937 0.580061 374 0.809912 0.326226 375I D 376 0.40 1.0 377end 378