| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/trueresult/ |
| H A D | cc2dc_energy.ref | 714 The Direct Coupled Cluster Energy Program
778 ! Coupled Cluster model is: CC2 !
825 ! Coupled Cluster model is: CC2 !
909 The Direct Coupled Cluster Energy Program
975 ! Coupled Cluster model is: CC2 !
1024 ! Coupled Cluster model is: CC2 !
1108 The Direct Coupled Cluster Energy Program
1173 ! Coupled Cluster model is: CC2 !
1306 The Direct Coupled Cluster Energy Program
1501 The Direct Coupled Cluster Energy Program
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| H A D | cc_geoopt.ref | 595 For the specification of the Coupled Cluster: see later.
862 The Direct Coupled Cluster Energy Program
1006 ! Coupled Cluster model is: CCSD !
1355 The Direct Coupled Cluster Energy Program
1500 ! Coupled Cluster model is: CCSD !
1854 The Direct Coupled Cluster Energy Program
1999 ! Coupled Cluster model is: CCSD !
2349 The Direct Coupled Cluster Energy Program
2492 ! Coupled Cluster model is: CCSD !
2838 The Direct Coupled Cluster Energy Program
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| H A D | ccsdmm_e01_fop.ref | 817 The Direct Coupled Cluster Energy Program
870 ! Coupled Cluster model is: CCSD !
912 ! Coupled Cluster model is: CCSD !
1001 The Direct Coupled Cluster Energy Program
1054 ! Coupled Cluster model is: CCSD !
1187 The Direct Coupled Cluster Energy Program
1373 The Direct Coupled Cluster Energy Program
1559 The Direct Coupled Cluster Energy Program
1745 The Direct Coupled Cluster Energy Program
1931 The Direct Coupled Cluster Energy Program
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| H A D | cc2mm_spc_fop.ref | 811 The Direct Coupled Cluster Energy Program
860 ! Coupled Cluster model is: CC2 !
902 ! Coupled Cluster model is: CC2 !
989 The Direct Coupled Cluster Energy Program
1038 ! Coupled Cluster model is: CC2 !
1082 ! Coupled Cluster model is: CC2 !
1169 The Direct Coupled Cluster Energy Program
1218 ! Coupled Cluster model is: CC2 !
1349 The Direct Coupled Cluster Energy Program
1523 The Direct Coupled Cluster Energy Program
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| H A D | ccsdmm_ec1_fop.ref | 817 The Direct Coupled Cluster Energy Program
870 ! Coupled Cluster model is: CCSD !
912 ! Coupled Cluster model is: CCSD !
1001 The Direct Coupled Cluster Energy Program
1054 ! Coupled Cluster model is: CCSD !
1098 ! Coupled Cluster model is: CCSD !
1187 The Direct Coupled Cluster Energy Program
1240 ! Coupled Cluster model is: CCSD !
1373 The Direct Coupled Cluster Energy Program
1559 The Direct Coupled Cluster Energy Program
[all …]
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| H A D | ccsdmm_ec3_fop.ref | 823 The Direct Coupled Cluster Energy Program
876 ! Coupled Cluster model is: CCSD !
918 ! Coupled Cluster model is: CCSD !
1007 The Direct Coupled Cluster Energy Program
1060 ! Coupled Cluster model is: CCSD !
1104 ! Coupled Cluster model is: CCSD !
1193 The Direct Coupled Cluster Energy Program
1246 ! Coupled Cluster model is: CCSD !
1379 The Direct Coupled Cluster Energy Program
1565 The Direct Coupled Cluster Energy Program
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| H A D | ccsdmm_oldtg.ref | 556 For the specification of the Coupled Cluster: see later.
2284 The Direct Coupled Cluster Energy Program
2337 ! Coupled Cluster model is: CCSD !
2379 ! Coupled Cluster model is: CCSD !
2466 The Direct Coupled Cluster Energy Program
2519 ! Coupled Cluster model is: CCSD !
2563 ! Coupled Cluster model is: CCSD !
2650 The Direct Coupled Cluster Energy Program
2834 The Direct Coupled Cluster Energy Program
3018 The Direct Coupled Cluster Energy Program
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| H A D | cc_energy_triplet2.ref | 566 For the specification of the Coupled Cluster: see later.
781 The Direct Coupled Cluster Energy Program
839 Analysis of the Coupled Cluster Excitation Vector Number : 1
905 Analysis of the Coupled Cluster Excitation Vector Number : 1
927 Analysis of the Coupled Cluster Excitation Vector Number : 2
949 Analysis of the Coupled Cluster Excitation Vector Number : 3
974 Analysis of the Coupled Cluster Excitation Vector Number : 4
999 Analysis of the Coupled Cluster Excitation Vector Number : 5
1054 Analysis of the Coupled Cluster Excitation Vector Number : 1
1660 The Direct Coupled Cluster Energy Program
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| H A D | cc2dc_exci.ref | 713 The Direct Coupled Cluster Energy Program
776 ! Coupled Cluster model is: CC2 !
823 ! Coupled Cluster model is: CC2 !
870 The Direct Coupled Cluster Energy Program
934 ! Coupled Cluster model is: CC2 !
983 ! Coupled Cluster model is: CC2 !
1030 The Direct Coupled Cluster Energy Program
1091 ! Coupled Cluster model is: CC2 !
1140 ! Coupled Cluster model is: CC2 !
1187 The Direct Coupled Cluster Energy Program
[all …]
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| H A D | cc2mm_atmvdw.ref | 945 The Direct Coupled Cluster Energy Program
996 ! Coupled Cluster model is: CC2 !
1015 ! Coupled Cluster model is: CC2 !
1085 The Direct Coupled Cluster Energy Program
1133 ! Coupled Cluster model is: CC2 !
1154 ! Coupled Cluster model is: CC2 !
1224 The Direct Coupled Cluster Energy Program
1265 ! Coupled Cluster model is: CC2 !
1286 ! Coupled Cluster model is: CC2 !
1356 The Direct Coupled Cluster Energy Program
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| H A D | cc_beta_solv.ref | 840 The Direct Coupled Cluster Energy Program
1018 The Direct Coupled Cluster Energy Program
1197 The Direct Coupled Cluster Energy Program
1374 The Direct Coupled Cluster Energy Program
1548 The Direct Coupled Cluster Energy Program
1721 The Direct Coupled Cluster Energy Program
1892 The Direct Coupled Cluster Energy Program
4144 The Direct Coupled Cluster Energy Program
4331 The Direct Coupled Cluster Energy Program
4511 The Direct Coupled Cluster Energy Program
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| H A D | cc2dc_resp.ref | 706 The Direct Coupled Cluster Energy Program
769 ! Coupled Cluster model is: CC2 !
816 ! Coupled Cluster model is: CC2 !
863 The Direct Coupled Cluster Energy Program
927 ! Coupled Cluster model is: CC2 !
976 ! Coupled Cluster model is: CC2 !
1023 The Direct Coupled Cluster Energy Program
1084 ! Coupled Cluster model is: CC2 !
1133 ! Coupled Cluster model is: CC2 !
1180 The Direct Coupled Cluster Energy Program
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| H A D | cc2dc_resp_newlr.ref | 705 The Direct Coupled Cluster Energy Program
768 ! Coupled Cluster model is: CC2 !
815 ! Coupled Cluster model is: CC2 !
862 The Direct Coupled Cluster Energy Program
926 ! Coupled Cluster model is: CC2 !
975 ! Coupled Cluster model is: CC2 !
1022 The Direct Coupled Cluster Energy Program
1083 ! Coupled Cluster model is: CC2 !
1132 ! Coupled Cluster model is: CC2 !
1179 The Direct Coupled Cluster Energy Program
[all …]
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/cc2dc_energy/result/ |
| H A D | cc2dc_energy.out | 818 The Direct Coupled Cluster Energy Program
882 ! Coupled Cluster model is: CC2 !
929 ! Coupled Cluster model is: CC2 !
1013 The Direct Coupled Cluster Energy Program
1079 ! Coupled Cluster model is: CC2 !
1128 ! Coupled Cluster model is: CC2 !
1212 The Direct Coupled Cluster Energy Program
1277 ! Coupled Cluster model is: CC2 !
1410 The Direct Coupled Cluster Energy Program
1605 The Direct Coupled Cluster Energy Program
[all …]
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/qmmm_ccsd/result/ |
| H A D | qmmm_cc_formaldehyde_water.out | 933 The Direct Coupled Cluster Energy Program
1004 ! Coupled Cluster model is: CCSD !
1052 ! Coupled Cluster model is: CCSD !
1078 The Direct Coupled Cluster Energy Program
1144 ! Coupled Cluster model is: CCSD !
1194 ! Coupled Cluster model is: CCSD !
1220 The Direct Coupled Cluster Energy Program
1283 ! Coupled Cluster model is: CCSD !
1333 ! Coupled Cluster model is: CCSD !
1359 The Direct Coupled Cluster Energy Program
[all …]
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/pecc_cvs/result/ |
| H A D | peccsd-cvs_ammonia-h2o_water.out | 572 For the specification of the Coupled Cluster: see below.
871 The Direct Coupled Cluster Energy Program
945 ! Coupled Cluster model is: CCSD !
963 ! The Coupled Cluster model is CCSD !
1007 The Direct Coupled Cluster Energy Program
1075 ! Coupled Cluster model is: CCSD !
1095 ! The Coupled Cluster model is CCSD !
1139 The Direct Coupled Cluster Energy Program
1203 ! Coupled Cluster model is: CCSD !
1267 The Direct Coupled Cluster Energy Program
[all …]
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/cc_beta_solv/result/ |
| H A D | cc_beta_solv.out | 916 The Direct Coupled Cluster Energy Program
1094 The Direct Coupled Cluster Energy Program
1273 The Direct Coupled Cluster Energy Program
1450 The Direct Coupled Cluster Energy Program
1624 The Direct Coupled Cluster Energy Program
1797 The Direct Coupled Cluster Energy Program
1969 The Direct Coupled Cluster Energy Program
2139 The Direct Coupled Cluster Energy Program
2308 The Direct Coupled Cluster Energy Program
4558 The Direct Coupled Cluster Energy Program
[all …]
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/qmmm_cc2/result/ |
| H A D | qmmm_cc_formaldehyde_water.out | 933 The Direct Coupled Cluster Energy Program
996 ! Coupled Cluster model is: CC2 !
1044 ! Coupled Cluster model is: CC2 !
1070 The Direct Coupled Cluster Energy Program
1131 ! Coupled Cluster model is: CC2 !
1181 ! Coupled Cluster model is: CC2 !
1207 The Direct Coupled Cluster Energy Program
1267 ! Coupled Cluster model is: CC2 !
1343 The Direct Coupled Cluster Energy Program
1474 The Direct Coupled Cluster Energy Program
[all …]
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/pecc_cc2/result/ |
| H A D | pecc2_formaldehyde_water.out | 878 The Direct Coupled Cluster Energy Program
941 ! Coupled Cluster model is: CC2 !
1027 The Direct Coupled Cluster Energy Program
1088 ! Coupled Cluster model is: CC2 !
1176 The Direct Coupled Cluster Energy Program
1236 ! Coupled Cluster model is: CC2 !
1324 The Direct Coupled Cluster Energy Program
1379 ! Coupled Cluster model is: CC2 !
1467 The Direct Coupled Cluster Energy Program
1523 ! Coupled Cluster model is: CC2 !
[all …]
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/qmmm_ccr3/result/ |
| H A D | qmmm_cc_formaldehyde_water.out | 933 The Direct Coupled Cluster Energy Program
1004 ! Coupled Cluster model is: CCSD !
1052 ! Coupled Cluster model is: CCSD !
1078 The Direct Coupled Cluster Energy Program
1144 ! Coupled Cluster model is: CCSD !
1194 ! Coupled Cluster model is: CCSD !
1220 The Direct Coupled Cluster Energy Program
1283 ! Coupled Cluster model is: CCSD !
1359 The Direct Coupled Cluster Energy Program
1496 The Direct Coupled Cluster Energy Program
[all …]
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/pecc_ccsd/result/ |
| H A D | peccsd_formaldehyde_water.out | 878 The Direct Coupled Cluster Energy Program
949 ! Coupled Cluster model is: CCSD !
991 ! The Coupled Cluster model is CCSD !
1035 The Direct Coupled Cluster Energy Program
1101 ! Coupled Cluster model is: CCSD !
1189 The Direct Coupled Cluster Energy Program
1252 ! Coupled Cluster model is: CCSD !
1340 The Direct Coupled Cluster Energy Program
1401 ! Coupled Cluster model is: CCSD !
1489 The Direct Coupled Cluster Energy Program
[all …]
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test_cc/trueresult/ |
| H A D | triplet_cc3.ref | 389 Starting Coupled Cluster -
433 The Direct Coupled Cluster Energy Program
980 Analysis of the Coupled Cluster Excitation Vector Number : 1
1034 Analysis of the Coupled Cluster Excitation Vector Number : 2
1088 Analysis of the Coupled Cluster Excitation Vector Number : 3
1152 The Direct Coupled Cluster Energy Program
1661 Analysis of the Coupled Cluster Excitation Vector Number : 1
1717 Analysis of the Coupled Cluster Excitation Vector Number : 2
1773 Analysis of the Coupled Cluster Excitation Vector Number : 3
1855 The Direct Coupled Cluster Energy Program
[all …]
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/pecc_ccr3/result/ |
| H A D | peccr3_formaldehyde_water.out | 878 The Direct Coupled Cluster Energy Program
949 ! Coupled Cluster model is: CCSD !
1035 The Direct Coupled Cluster Energy Program
1101 ! Coupled Cluster model is: CCSD !
1189 The Direct Coupled Cluster Energy Program
1252 ! Coupled Cluster model is: CCSD !
1340 The Direct Coupled Cluster Energy Program
1401 ! Coupled Cluster model is: CCSD !
1489 The Direct Coupled Cluster Energy Program
1548 ! Coupled Cluster model is: CCSD !
[all …]
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/cc2mm_spc_fop/result/ |
| H A D | cc2mm_spc_fop.out | 899 The Direct Coupled Cluster Energy Program
948 ! Coupled Cluster model is: CC2 !
990 ! Coupled Cluster model is: CC2 !
1077 The Direct Coupled Cluster Energy Program
1126 ! Coupled Cluster model is: CC2 !
1170 ! Coupled Cluster model is: CC2 !
1257 The Direct Coupled Cluster Energy Program
1306 ! Coupled Cluster model is: CC2 !
1437 The Direct Coupled Cluster Energy Program
1611 The Direct Coupled Cluster Energy Program
[all …]
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/Doc/ |
| H A D | cclr.tex | 7 \index{Coupled Cluster!linear response}
9 \index{polarizability!Coupled Cluster}
14 \index{optical rotation!Coupled Cluster}
15 \index{dipole gradient!Coupled Cluster}
16 \index{magnetizabilty!Coupled Cluster}
17 \index{nuclear shielding!Coupled Cluster}
107 \index{magnetizabilty!Coupled Cluster}
114 \index{dipole gradient!Coupled Cluster}
157 \index{optical rotation!Coupled Cluster}
164 \index{optical rotation!Coupled Cluster}
[all …]
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