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QUESTDB_website/static/data/abs
History
Mickaël Véril 070e9a7a7d Fix missing QUEST#3 DOI
2020-08-07 11:49:05 +02:00
..
acetaldehyde_ADC(2)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetaldehyde_ADC(3)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetaldehyde_CC2_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetaldehyde_CC3_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetaldehyde_CC3_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetaldehyde_CC3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetaldehyde_CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetaldehyde_CCSDT_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetaldehyde_CCSDT_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetaldehyde_CCSDT_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetaldehyde_CIS(D)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetaldehyde_exFCI_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetaldehyde_exFCI_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetaldehyde_exp.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetaldehyde_TBE_CBS.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetone_ADC(2)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
acetone_CC2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
acetone_CC3_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
acetone_CC3_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
acetone_CC3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
acetone_CC3(FC)_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
acetone_CC3(FC)_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
acetone_CC3(FC)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
acetone_CC3(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
acetone_CC3(Full)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
acetone_CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
acetone_CCSDR(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
acetone_CCSDT_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
acetone_CCSDT_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
acetone_CCSDT_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
acetone_CCSDT-3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
acetone_CCSDTQ_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
acetone_CIS(D)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
acetone_exp.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
acetone_FCI_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
acetone_NEVPT2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
acetone_STEOM-CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
acetone_TBE_CBS.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
acetone_TBE(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
acetylene_ADC(2)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_ADC(3)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_CC2_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_CC3_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_CC3_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_CC3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_CC3(FC)_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_CC3(FC)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_CC3(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_CC3(FC)_d-aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_CC3(Full)_aug-cc-pV5Z.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_CC3(Full)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_CC3(Full)_d-aug-cc-pV5Z.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_CC3(Full)_d-aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_CCSDR(3)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_CCSDT_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_CCSDT_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_CCSDT_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_CCSDT-3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_CCSDTQ_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_CCSDTQ_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_CCSDTQ_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_CIS(D)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_CIS(D∞)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_exFCI_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_exFCI_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_exp.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_STEOM-CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_TBE_CBS.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acetylene_TBE(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acrolein_ADC(2)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acrolein_CASPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
acrolein_CASPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
acrolein_CASPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
acrolein_CASPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
acrolein_CC2_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acrolein_CC3_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
acrolein_CC3_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
acrolein_CC3_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
acrolein_CC3_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acrolein_CC3_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
acrolein_CC3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acrolein_CC3(FC)_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
acrolein_CC3(FC)_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acrolein_CC3(FC)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acrolein_CC3(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acrolein_CC3(Full)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acrolein_CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acrolein_CCSDR(3)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acrolein_CCSDT_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
acrolein_CCSDT_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acrolein_CCSDT_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acrolein_CCSDT-3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acrolein_CIS(D)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acrolein_exFCI_6-31+G(d)_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
acrolein_exp.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acrolein_FCI_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
acrolein_MS-CASPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
acrolein_NEVPT2_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acrolein_PC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
acrolein_SC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
acrolein_STEOM-CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acrolein_TBE_CBS_double.dat
Add the best %T1 to TBE
2020-04-02 17:13:15 +02:00
acrolein_TBE_CBS.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acrolein_TBE(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
acrolein_XMS-CASPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
allyl_RO-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
allyl_RO-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
allyl_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
allyl_U-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
allyl_U-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
ammonia_ADC(2)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_ADC(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CC2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CC3_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CC3_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CC3_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CC3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CC3(FC)_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CC3(FC)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CC3(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CC3(FC)_d-aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CC3(FC)_d-aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CC3(FC)_t-aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CC3(Full)_aug-cc-pV5Z.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CC3(Full)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CC3(Full)_d-aug-cc-pV5Z.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CC3(Full)_d-aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CC3(Full)_t-aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CCSDR(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CCSDT_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CCSDT_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CCSDT_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CCSDT_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CCSDT-3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CCSDTQ_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CCSDTQ_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CCSDTQ_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CCSDTQP_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CIS(D)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_CIS(D∞)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_exFCI_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_exFCI_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_exFCI_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_exp.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_STEOM-CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_TBE_CBS.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ammonia_TBE(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
bef_RO-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
bef_RO-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
bef_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
bef_U-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
bef_U-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
beh_RO-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
beh_RO-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
beh_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
beh_U-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
beh_U-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
benzene_ADC(2)_aug-cc-pVTZ.dat
Fix benzene
2020-06-20 12:06:07 +02:00
benzene_CASPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_CASPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_CASPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_CASPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_CASPT2_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_CC2_aug-cc-pVTZ.dat
Fix benzene
2020-06-20 12:06:07 +02:00
benzene_CC3_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_CC3_6-31+G(d).dat
Fix benzene
2020-06-20 12:06:07 +02:00
benzene_CC3_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_CC3_aug-cc-pVDZ.dat
Fix benzene
2020-06-20 12:06:07 +02:00
benzene_CC3_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_CC3_aug-cc-pVTZ.dat
Fix benzene
2020-06-20 12:06:07 +02:00
benzene_CC3(FC)_6-31+G(d).dat
Fix benzene
2020-06-20 12:06:07 +02:00
benzene_CC3(FC)_aug-cc-pVDZ.dat
Fix benzene
2020-06-20 12:06:07 +02:00
benzene_CC3(FC)_aug-cc-pVQZ.dat
Fix benzene
2020-06-20 12:06:07 +02:00
benzene_CC3(FC)_aug-cc-pVTZ.dat
Fix benzene
2020-06-20 12:06:07 +02:00
benzene_CCSD_aug-cc-pVTZ.dat
Fix benzene
2020-06-20 12:06:07 +02:00
benzene_CCSDR(3)_aug-cc-pVTZ.dat
Fix benzene
2020-06-20 12:06:07 +02:00
benzene_CCSDT_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_CCSDT_6-31+G(d).dat
Fix benzene
2020-06-20 12:06:07 +02:00
benzene_CCSDT_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_CCSDT_aug-cc-pVDZ.dat
Fix benzene
2020-06-20 12:06:07 +02:00
benzene_CCSDT_aug-cc-pVTZ.dat
Fix benzene
2020-06-20 12:06:07 +02:00
benzene_CCSDT-3_aug-cc-pVTZ.dat
Fix benzene
2020-06-20 12:06:07 +02:00
benzene_CIS(D)_aug-cc-pVTZ.dat
Fix benzene
2020-06-20 12:06:07 +02:00
benzene_exFCI_6-31+G(d)_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
benzene_exp.dat
Fix benzene
2020-06-20 12:06:07 +02:00
benzene_MS-CASPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_MS-CASPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_MS-CASPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_MS-CASPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_NEVPT2_aug-cc-pVTZ.dat
Fix benzene
2020-06-20 12:06:07 +02:00
benzene_PC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_SC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_STEOM-CCSD_aug-cc-pVTZ.dat
Fix benzene
2020-06-20 12:06:07 +02:00
benzene_TBE_CBS_double.dat
Add the best %T1 to TBE
2020-04-02 17:13:15 +02:00
benzene_TBE_CBS.dat
Fix benzene
2020-06-20 12:06:07 +02:00
benzene_TBE(FC)_aug-cc-pVTZ.dat
Fix benzene
2020-06-20 12:06:07 +02:00
benzene_XMS-CASPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
beryllium_CASPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
beryllium_CASPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
beryllium_CASPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
beryllium_CASPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
beryllium_CC3_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
beryllium_CC3_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
beryllium_CC3_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
beryllium_CC3_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
beryllium_CCSDT_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
beryllium_CCSDT_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
beryllium_CCSDT_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
beryllium_CCSDT_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
beryllium_CCSDTQ_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
beryllium_CCSDTQ_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
beryllium_CCSDTQ_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
beryllium_CCSDTQ_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
beryllium_exFCI_6-31+G(d)_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
beryllium_exFCI_aug-cc-pVDZ_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
beryllium_exFCI_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
beryllium_exFCI_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
beryllium_NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
beryllium_NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
beryllium_NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
beryllium_NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
beryllium_TBE_CBS_double.dat
Add the best %T1 to TBE
2020-04-02 17:13:15 +02:00
bh2_RO-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
bh2_RO-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
bh2_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
bh2_U-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
bh2_U-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
butadiene_ADC(2)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
butadiene_CASPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
butadiene_CASPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
butadiene_CASPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
butadiene_CASPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
butadiene_CC2_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
butadiene_CC3_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
butadiene_CC3_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
butadiene_CC3_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
butadiene_CC3_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
butadiene_CC3_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
butadiene_CC3_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
butadiene_CC3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
butadiene_CC3(FC)_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
butadiene_CC3(FC)_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
butadiene_CC3(FC)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
butadiene_CC3(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
butadiene_CC3(FC)_d-aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
butadiene_CC3(Full)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
butadiene_CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
butadiene_CCSDR(3)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
butadiene_CCSDT_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
butadiene_CCSDT_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
butadiene_CCSDT_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
butadiene_CCSDT_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
butadiene_CCSDT_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
butadiene_CCSDT-3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
butadiene_CCSDTQ_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
butadiene_CIS(D)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
butadiene_exFCI_6-31+G(d)_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
butadiene_exFCI_aug-cc-pVDZ_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
butadiene_exp.dat
Fix initial state
2020-05-22 15:27:35 +02:00
butadiene_FCI_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
butadiene_NEVPT2_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
butadiene_PC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
butadiene_SC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
butadiene_STEOM-CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
butadiene_TBE_CBS_double.dat
Add the best %T1 to TBE
2020-04-02 17:13:15 +02:00
butadiene_TBE_CBS.dat
Fix initial state
2020-05-22 15:27:35 +02:00
butadiene_TBE(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
carbon_dimer_CASPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_CC3_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_CC3_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_CC3_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_CC3_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_CCSDT_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_CCSDTQ_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_CCSDTQP_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_exFCI_6-31+G(d)_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
carbon_dimer_exFCI_aug-cc-pVDZ_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
carbon_dimer_exFCI_aug-cc-pVQZ_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
carbon_dimer_exFCI_aug-cc-pVTZ_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_dimer_TBE_CBS_double.dat
Add the best %T1 to TBE
2020-04-02 17:13:15 +02:00
carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CC2_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CC3_6-31+G(d).dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CC3_aug-cc-pVDZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CC3_aug-cc-pVQZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CC3_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CCSD_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CCSDT_6-31+G(d).dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CCSDT_aug-cc-pVDZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CCSDT_aug-cc-pVQZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CCSDT_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CCSDTQ_6-31+G(d).dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_exFCI_aug-cc-pVDZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_exFCI_aug-cc-pVQZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_exFCI_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_exp.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
carbon_monoxide_TBE_CBS.dat
Carbon monoxide Denis fix
2020-06-24 15:17:18 +02:00
carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat
Carbon monoxide Denis fix
2020-06-24 15:17:18 +02:00
carbon_trimer_CASPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_trimer_CC3_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_trimer_CC3_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_trimer_CC3_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_trimer_CC3_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_trimer_CCSDT_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_trimer_CCSDTQ_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_trimer_exFCI_6-31+G(d)_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
carbon_trimer_exFCI_aug-cc-pVDZ_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
carbon_trimer_exFCI_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_trimer_exFCI_aug-cc-pVTZ_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
carbon_trimer_TBE_CBS_double.dat
Add the best %T1 to TBE
2020-04-02 17:13:15 +02:00
carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_CC2_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_CC3_6-31+G(d).dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_CC3_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_CC3_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_CC3(FC)_6-31+G(d).dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_CCSD_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_CCSDT_6-31+G(d).dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_CCSDT_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_CCSDT_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_FCI_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_FCI_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_TBE_CBS.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
carbonylfluoride_TBE(FC)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_ADC(2.5)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_ADC(2)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_ADC(3)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_CC2_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_CC3_6-31+G(d).dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_CC3_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_CC3_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_CC3(FC)_6-31+G(d).dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_CC3(FC)_aug-cc-pV5Z.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_CC3(FC)_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_CC3(FC)_aug-cc-pVQZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_CC3(FC)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_CC3(Full)_aug-cc-pCVQZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_CC3(Full)_aug-cc-pVQZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_CC3(SC)_aug-cc-pVQZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_CCSD_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_CCSDR(3)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_CCSDT_6-31+G(d).dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_CCSDT_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_CCSDT_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_CCSDT-3_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_CCSDTQ_6-31+G(d).dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_CIS(D)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_EOM-MP2_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_FCI_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_FCI_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_STEOM-CCSD_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_TBE_CBS.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ccl2_TBE(FC)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cclf_ADC(2.5)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_ADC(2)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_ADC(3)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_CC2_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_CC3_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_CC3_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_CC3(FC)_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_CC3(FC)_aug-cc-pV5Z.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_CC3(FC)_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_CC3(FC)_aug-cc-pVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_CC3(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_CC3(Full)_aug-cc-pCVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_CC3(Full)_aug-cc-pVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_CC3(SC)_aug-cc-pVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_CCSDR(3)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_CCSDT_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_CCSDT_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_CCSDT_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_CCSDT-3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_CCSDTQ_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_CIS(D)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_EOM-MP2_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_FCI_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_FCI_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_STEOM-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_TBE_CBS.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cclf_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cf2_ADC(2.5)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_ADC(2)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_ADC(3)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_CC2_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_CC3_6-31+G(d).dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_CC3_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_CC3_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_CC3(FC)_6-31+G(d).dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_CC3(FC)_aug-cc-pV5Z.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_CC3(FC)_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_CC3(FC)_aug-cc-pVQZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_CC3(FC)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_CC3(Full)_aug-cc-pCVQZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_CC3(Full)_aug-cc-pVQZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_CCSD_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_CCSDR(3)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_CCSDT_6-31+G(d).dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_CCSDT_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_CCSDT_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_CCSDT-3_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_CCSDTQ_6-31+G(d).dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_CCSDTQ_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_CIS(D)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_EOM-MP2_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_FCI_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_FCI_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_STEOM-CCSD_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_TBE_CBS.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
cf2_TBE(FC)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
ch3_RO-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
ch3_RO-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
ch3_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
ch3_U-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
ch3_U-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
ch_RO-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
ch_RO-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
ch_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
ch_U-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
ch_U-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cn_RO-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cn_RO-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cn_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cn_U-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cn_U-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cno_RO-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cno_RO-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cno_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cno_U-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cno_U-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
co+_RO-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
co+_RO-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
co+_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
co+_U-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
co+_U-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_CC2_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_CC3_6-31+G(d).dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_CC3_aug-cc-pV5Z.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_CC3_aug-cc-pVDZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_CC3_aug-cc-pVQZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_CC3_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_CC3(FC)_6-31+G(d).dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_CCSD_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_CCSDT_6-31+G(d).dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_CCSDT_aug-cc-pVDZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_CCSDT_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_CCSDTQ_6-31+G(d).dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_exp.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_FCI_6-31+G(d).dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_FCI_aug-cc-pVDZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_TBE_CBS.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoacetylene_TBE(FC)_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
cyanoformaldehyde_CC2_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
cyanoformaldehyde_CC3_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
cyanoformaldehyde_CC3_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
cyanoformaldehyde_CC3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
cyanoformaldehyde_CC3(FC)_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
cyanoformaldehyde_CCSDT_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
cyanoformaldehyde_exp.dat
Fix initial state
2020-05-22 15:27:35 +02:00
cyanoformaldehyde_FCI_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
cyanoformaldehyde_TBE_CBS.dat
Fix initial state
2020-05-22 15:27:35 +02:00
cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
cyanogen_ADC(2)_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_CC2_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_CC3_6-31+G(d).dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_CC3_aug-cc-pV5Z.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_CC3_aug-cc-pVDZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_CC3_aug-cc-pVQZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_CC3_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_CC3(FC)_6-31+G(d).dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_CC3(FC)_aug-cc-pV5Z.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_CC3(FC)_aug-cc-pVDZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_CC3(FC)_aug-cc-pVQZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_CC3(FC)_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_CC3(Full)_aug-cc-pVQZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_CCSD_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_CCSDR(3)_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_CCSDT_6-31+G(d).dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_CCSDT_aug-cc-pVDZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_CCSDT_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_CCSDT-3_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_CCSDTQ_6-31+G(d).dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_CCSDTQ_aug-cc-pVDZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_CIS(D)_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_exp.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_FCI_6-31+G(d).dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_FCI_aug-cc-pVDZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_TBE_CBS.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyanogen_TBE(FC)_aug-cc-pVTZ.dat
Fix Sigma initial states
2020-05-27 10:00:13 +02:00
cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopentadiene_CC2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopentadiene_CC3_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopentadiene_CC3_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopentadiene_CC3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopentadiene_CC3(FC)_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopentadiene_CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopentadiene_CCSDT_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopentadiene_CCSDT_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopentadiene_CCSDT_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopentadiene_exp.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopentadiene_TBE_CBS.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopentadiene_TBE(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropene_ADC(2)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropene_ADC(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropene_CC2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropene_CC3_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropene_CC3_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropene_CC3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropene_CC3(FC)_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropene_CC3(FC)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropene_CC3(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropene_CC3(Full)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropene_CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropene_CCSDT_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropene_CCSDT_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropene_CCSDT_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropene_CCSDT-3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropene_CIS(D)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropene_exFCI_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropene_exFCI_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropene_exp.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropene_TBE_CBS.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropene_TBE(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_CC2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_CC3_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_CC3_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_CC3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_CC3(FC)_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_CCSDT_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_CCSDT_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_CCSDT_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_CCSDTQ_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_FCI_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_TBE_CBS.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenethione_TBE(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenone_ADC(2)_aug-cc-pVTZ.dat
Fix QUEST#3
2020-08-06 18:42:59 +02:00
cyclopropenone_CC2_aug-cc-pVTZ.dat
Fix QUEST#3
2020-08-06 18:42:59 +02:00
cyclopropenone_CC3_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenone_CC3_aug-cc-pVDZ.dat
Fix missing QUEST#3 DOI
2020-08-07 11:49:05 +02:00
cyclopropenone_CC3_aug-cc-pVTZ.dat
Fix QUEST#3
2020-08-06 18:42:59 +02:00
cyclopropenone_CC3(FC)_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenone_CCSD_aug-cc-pVTZ.dat
Fix QUEST#3
2020-08-06 18:42:59 +02:00
cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat
Fix QUEST#3
2020-08-06 18:42:59 +02:00
cyclopropenone_CCSDT_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenone_CCSDT_aug-cc-pVDZ.dat
Fix missing QUEST#3 DOI
2020-08-07 11:49:05 +02:00
cyclopropenone_CCSDT_aug-cc-pVTZ.dat
Fix missing QUEST#3 DOI
2020-08-07 11:49:05 +02:00
cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat
Fix QUEST#3
2020-08-06 18:42:59 +02:00
cyclopropenone_CCSDTQ_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenone_CIS(D)_aug-cc-pVTZ.dat
Fix QUEST#3
2020-08-06 18:42:59 +02:00
cyclopropenone_exp.dat
Fix QUEST#3
2020-08-06 18:42:59 +02:00
cyclopropenone_FCI_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenone_NEVPT2_aug-cc-pVTZ.dat
Fix QUEST#3
2020-08-06 18:42:59 +02:00
cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
cyclopropenone_TBE_CBS.dat
Fix QUEST#3
2020-08-06 18:42:59 +02:00
cyclopropenone_TBE(FC)_aug-cc-pVTZ.dat
Fix QUEST#3
2020-08-06 18:42:59 +02:00
diacetylene_ADC(2)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_CC2_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_CC3_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_CC3_aug-cc-pV5Z.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_CC3_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_CC3_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_CC3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_CC3(FC)_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_CC3(FC)_aug-cc-pV5Z.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_CC3(FC)_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_CC3(FC)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_CC3(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_CC3(Full)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_CCSDR(3)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_CCSDT_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_CCSDT_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_CCSDT_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_CCSDT-3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_CCSDTQ_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_CCSDTQ_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_CIS(D)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_exp.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_FCI_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_FCI_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_NEVPT2_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_TBE_CBS.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diacetylene_TBE(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
diazomethane_ADC(2)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
diazomethane_ADC(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
diazomethane_CC2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
diazomethane_CC3_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
diazomethane_CC3_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
diazomethane_CC3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
diazomethane_CC3(FC)_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
diazomethane_CC3(FC)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
diazomethane_CC3(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
diazomethane_CC3(Full)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
diazomethane_CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
diazomethane_CCSDR(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
diazomethane_CCSDT_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
diazomethane_CCSDT_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
diazomethane_CCSDT_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
diazomethane_CCSDT-3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
diazomethane_CIS(D)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
diazomethane_CIS(D∞)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
diazomethane_exFCI_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
diazomethane_exFCI_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
diazomethane_exp.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
diazomethane_TBE_CBS.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
diazomethane_TBE(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_CC2_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_CC3_6-31+G(d).dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_CC3_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_CC3_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_CC3(FC)_6-31+G(d).dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_CCSD_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_CCSDT_6-31+G(d).dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_CCSDT_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_CCSDT_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_TBE_CBS.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
difluorodiazirine_TBE(FC)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
dinitrogen_ADC(2)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_ADC(3)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CC2_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CC3_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CC3_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CC3_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CC3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CC3(FC)_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CC3(FC)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CC3(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CC3(Full)_aug-cc-pV5Z.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CC3(Full)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CCSDT_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CCSDT_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CCSDT_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CCSDT_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CCSDT-3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CCSDTQ_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CCSDTQ_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CCSDTQ_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CCSDTQP_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CIS(D)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_exFCI_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_exFCI_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_exFCI_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_exp.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
dinitrogen_TBE_CBS.dat
Fix f value for dinitrogen
2020-06-15 17:00:23 +02:00
dinitrogen_TBE(FC)_aug-cc-pVTZ.dat
Fix f value for dinitrogen
2020-06-15 17:00:23 +02:00
ethylene_ADC(2)_aug-cc-pVTZ.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_ADC(3)_aug-cc-pVTZ.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_CASPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_CASPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_CASPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_CASPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_CC2_aug-cc-pVTZ.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_CC3_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_CC3_6-31+G(d).dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_CC3_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_CC3_aug-cc-pVDZ.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_CC3_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_CC3_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_CC3_aug-cc-pVTZ.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_CC3(FC)_aug-cc-pVDZ.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_CC3(FC)_aug-cc-pVQZ.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_CC3(FC)_aug-cc-pVTZ.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_CC3(FC)_d-aug-cc-pVQZ.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_CC3(Full)_aug-cc-pV5Z.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_CC3(Full)_aug-cc-pVQZ.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_CC3(Full)_d-aug-cc-pV5Z.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_CC3(Full)_d-aug-cc-pVQZ.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_CCSD_aug-cc-pVTZ.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_CCSDR(3)_aug-cc-pVTZ.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_CCSDT_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_CCSDT_6-31+G(d).dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_CCSDT_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_CCSDT_aug-cc-pVDZ.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_CCSDT_aug-cc-pVTZ.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_CCSDT-3_aug-cc-pVTZ.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_CCSDTQ_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_CCSDTQ_6-31+G(d).dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_CCSDTQ_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_CCSDTQ_aug-cc-pVDZ.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_CCSDTQ_aug-cc-pVTZ.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_CCSDTQP_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_CIS(D)_aug-cc-pVTZ.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_CIS(D∞)_aug-cc-pVTZ.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_exFCI_6-31+G(d)_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
ethylene_exFCI_aug-cc-pVDZ_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
ethylene_exFCI_aug-cc-pVDZ.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_exFCI_aug-cc-pVTZ_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
ethylene_exFCI_aug-cc-pVTZ.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_exp.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_MS-CASPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_PC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_SC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_STEOM-CCSD_aug-cc-pVTZ.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_TBE_CBS_double.dat
Add the best %T1 to TBE
2020-04-02 17:13:15 +02:00
ethylene_TBE_CBS.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_TBE(FC)_aug-cc-pVTZ.dat
Fix ethylene and pyrazine
2020-06-20 13:33:39 +02:00
ethylene_XMS-CASPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
f2bo_RO-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
f2bo_RO-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
f2bo_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
f2bo_U-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
f2bo_U-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
f2bs_RO-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
f2bs_RO-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
f2bs_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
f2bs_U-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
f2bs_U-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formaldehyde_ADC(2)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_ADC(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_CASPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_CASPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_CASPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_CASPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_CC2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_CC3_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_CC3_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_CC3_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_CC3_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_CC3_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_CC3_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_CC3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_CC3(FC)_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_CC3(FC)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_CC3(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_CC3(Full)_aug-cc-pV5Z.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_CC3(Full)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_CCSDT_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_CCSDT_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_CCSDT_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_CCSDT_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_CCSDT_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_CCSDT_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_CCSDT_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_CCSDT-3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_CCSDTQ_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_CCSDTQ_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_CCSDTQ_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_CCSDTQ_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_CCSDTQP_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_CIS(D)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_exFCI_6-31+G(d)_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
formaldehyde_exFCI_aug-cc-pVDZ_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
formaldehyde_exFCI_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_exFCI_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_exFCI_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_exp.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_MS-CASPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_TBE_CBS_double.dat
Add the best %T1 to TBE
2020-04-02 17:13:15 +02:00
formaldehyde_TBE_CBS.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_TBE(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
formamide_ADC(2)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
formamide_ADC(3)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
formamide_CC2_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
formamide_CC3_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
formamide_CC3_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
formamide_CC3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
formamide_CC3(FC)_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
formamide_CC3(FC)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
formamide_CC3(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
formamide_CC3(Full)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
formamide_CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
formamide_CCSDR(3)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
formamide_CCSDT_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
formamide_CCSDT_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
formamide_CCSDT_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
formamide_CCSDT-3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
formamide_CIS(D)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
formamide_CIS(D∞)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
formamide_exFCI_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
formamide_exFCI_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
formamide_exp.dat
Fix initial state
2020-05-22 15:27:35 +02:00
formamide_STEOM-CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
formamide_TBE_CBS.dat
Fix initial state
2020-05-22 15:27:35 +02:00
formamide_TBE(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_ADC(2)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_ADC(3)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_CC2_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_CC3_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_CC3_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_CC3(FC)_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_CC3(FC)_aug-cc-pV5Z.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_CC3(FC)_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_CC3(FC)_aug-cc-pVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_CC3(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_CC3(Full)_aug-cc-pVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_CCSDT_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_CCSDT_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_CCSDT_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_CCSDT-3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_CCSDTQ_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_CIS(D)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_EOM-MP2_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_FCI_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_TBE_CBS.dat
Fix initial states
2020-06-05 16:09:47 +02:00
formylfluoride_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
furan_ADC(2)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
furan_CC2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
furan_CC3_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
furan_CC3_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
furan_CC3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
furan_CC3(FC)_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
furan_CC3(FC)_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
furan_CC3(FC)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
furan_CC3(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
furan_CC3(Full)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
furan_CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
furan_CCSDR(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
furan_CCSDT_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
furan_CCSDT_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
furan_CCSDT_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
furan_CCSDT-3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
furan_CIS(D)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
furan_exp.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
furan_NEVPT2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
furan_STEOM-CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
furan_TBE_CBS.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
furan_TBE(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
glyoxal_ADC(2)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_CASPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
glyoxal_CASPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
glyoxal_CASPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
glyoxal_CASPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
glyoxal_CC2_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_CC3_6-31+G(d)_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
glyoxal_CC3_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_CC3_aug-cc-pVDZ_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
glyoxal_CC3_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_CC3_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
glyoxal_CC3_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
glyoxal_CC3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_CC3(FC)_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_CC3(FC)_aug-cc-pV5Z.dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_CC3(FC)_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_CC3(FC)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_CC3(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_CC3(Full)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_CCSDR(3)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_CCSDT_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
glyoxal_CCSDT_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_CCSDT_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
glyoxal_CCSDT_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_CCSDT_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
glyoxal_CCSDT_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_CCSDT-3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_CCSDTQ_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_CIS(D)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_exFCI_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
glyoxal_exFCI_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
glyoxal_exp.dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_FCI_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_NEVPT2_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_PC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
glyoxal_SC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_TBE_CBS_double.dat
Add the best %T1 to TBE
2020-04-02 17:13:15 +02:00
glyoxal_TBE_CBS.dat
Fix initial state
2020-05-22 15:27:35 +02:00
glyoxal_TBE(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
h2bo_RO-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
h2bo_RO-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
h2bo_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
h2bo_U-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
h2bo_U-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
h2po_RO-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
h2po_RO-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
h2po_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
h2po_U-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
h2po_U-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
h2ps_RO-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
h2ps_RO-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
h2ps_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
h2ps_U-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
h2ps_U-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_ADC(2.5)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_ADC(2)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_ADC(3)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_CC2_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_CC3_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_CC3_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_CC3(FC)_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_CC3(FC)_aug-cc-pV5Z.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_CC3(FC)_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_CC3(FC)_aug-cc-pVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_CC3(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_CC3(Full)_aug-cc-pCVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_CC3(Full)_aug-cc-pVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_CC3(SC)_aug-cc-pVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_CCSDR(3)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_CCSDT_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_CCSDT_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_CCSDT_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_CCSDT-3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_CCSDTQ_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_CCSDTQ_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_CCSDTQP_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_CIS(D)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_EOM-MP2_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_FCI_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_FCI_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_STEOM-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_TBE_CBS.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hccl_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_ADC(2.5)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_ADC(2)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_ADC(3)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_CC2_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_CC3_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_CC3_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_CC3(FC)_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_CC3(FC)_aug-cc-pV5Z.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_CC3(FC)_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_CC3(FC)_aug-cc-pVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_CC3(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_CC3(Full)_aug-cc-pCVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_CC3(Full)_aug-cc-pVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_CCSDR(3)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_CCSDT_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_CCSDT_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_CCSDT_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_CCSDT-3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_CCSDTQ_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_CCSDTQ_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_CCSDTQP_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_CIS(D)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_EOM-MP2_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_FCI_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_FCI_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_STEOM-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_TBE_CBS.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcf_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hco_RO-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hco_RO-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hco_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hco_U-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hco_U-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_ADC(2.5)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_ADC(2)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_ADC(3)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_CC2_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_CC3_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_CC3_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_CC3(FC)_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_CC3(FC)_aug-cc-pV5Z.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_CC3(FC)_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_CC3(FC)_aug-cc-pVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_CC3(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_CC3(Full)_aug-cc-pCVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_CC3(Full)_aug-cc-pVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_CC3(SC)_aug-cc-pVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_CCSDR(3)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_CCSDT_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_CCSDT_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_CCSDT_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_CCSDT-3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_CCSDTQ_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_CCSDTQ_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_CCSDTQ_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_CCSDTQP_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_CIS(D)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_EOM-MP2_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_FCI_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_FCI_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_STEOM-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_TBE_CBS.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hcp_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hexatriene_CASPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
hexatriene_CASPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
hexatriene_CASPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
hexatriene_CASPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
hexatriene_CC3_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
hexatriene_CC3_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
hexatriene_CCSDT_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
hexatriene_PC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
hexatriene_SC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
hexatriene_TBE_CBS_double.dat
Add the best %T1 to TBE
2020-04-02 17:13:15 +02:00
hoc_RO-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hoc_RO-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hoc_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hoc_U-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hoc_U-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_ADC(2.5)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_ADC(2)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_ADC(3)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_CC2_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_CC3_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_CC3_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_CC3(FC)_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_CC3(FC)_aug-cc-pV5Z.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_CC3(FC)_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_CC3(FC)_aug-cc-pVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_CC3(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_CC3(Full)_aug-cc-pCVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_CC3(Full)_aug-cc-pVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_CC3(SC)_aug-cc-pVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_CCSDR(3)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_CCSDT_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_CCSDT_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_CCSDT_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_CCSDT-3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_CCSDTQ_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_CCSDTQ_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_CCSDTQP_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_CIS(D)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_EOM-MP2_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_FCI_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_FCI_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_STEOM-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_TBE_CBS.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hpo_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_ADC(2.5)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_ADC(2)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_ADC(3)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_CC2_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_CC3_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_CC3_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_CC3(FC)_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_CC3(FC)_aug-cc-pV5Z.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_CC3(FC)_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_CC3(FC)_aug-cc-pVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_CC3(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_CC3(Full)_aug-cc-pCVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_CC3(Full)_aug-cc-pVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_CC3(SC)_aug-cc-pVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_CCSDR(3)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_CCSDT_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_CCSDT_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_CCSDT_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_CCSDT-3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_CCSDTQ_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_CCSDTQ_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_CCSDTQP_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_CIS(D)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_EOM-MP2_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_FCI_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_FCI_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_STEOM-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_TBE_CBS.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hps_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_ADC(2.5)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_ADC(2)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_ADC(3)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_CC2_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_CC3_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_CC3_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_CC3(FC)_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_CC3(FC)_aug-cc-pV5Z.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_CC3(FC)_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_CC3(FC)_aug-cc-pVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_CC3(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_CC3(Full)_aug-cc-pCVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_CC3(Full)_aug-cc-pVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_CC3(SC)_aug-cc-pVQZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_CCSDR(3)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_CCSDT_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_CCSDT_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_CCSDT_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_CCSDT-3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_CCSDTQ_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_CCSDTQ_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_CCSDTQP_6-31+G(d).dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_CIS(D)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_EOM-MP2_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_FCI_aug-cc-pVDZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_FCI_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_STEOM-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_TBE_CBS.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hsif_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CC2_aug-cc-pVTZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CC3_6-31+G(d).dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CC3_aug-cc-pVDZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CC3_aug-cc-pVQZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CC3_aug-cc-pVTZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CCSD_aug-cc-pVTZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CCSDT_6-31+G(d).dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CCSDTQ_6-31+G(d).dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_exFCI_aug-cc-pVDZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_exFCI_aug-cc-pVQZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_exFCI_aug-cc-pVTZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_TBE_CBS.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_chloride_TBE(FC)_aug-cc-pVTZ.dat
Fix initial state for hydrogen chloride
2020-06-05 16:12:09 +02:00
hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CC2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CC3_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CC3_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CC3_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CC3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CCSDT_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CCSDTQ_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_exp.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_TBE_CBS.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
hydrogen_sulfide_TBE(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
imidazole_ADC(2)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
imidazole_CC2_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
imidazole_CC3_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
imidazole_CC3_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
imidazole_CC3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
imidazole_CC3(FC)_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
imidazole_CC3(FC)_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
imidazole_CC3(FC)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
imidazole_CC3(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
imidazole_CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
imidazole_CCSDR(3)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
imidazole_CCSDT_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
imidazole_CCSDT_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
imidazole_CCSDT-3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
imidazole_CIS(D)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
imidazole_exp.dat
Fix initial state
2020-05-22 15:27:35 +02:00
imidazole_NEVPT2_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
imidazole_STEOM-CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
imidazole_TBE_CBS.dat
Fix initial state
2020-05-22 15:27:35 +02:00
imidazole_TBE(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
isobutene_ADC(2)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
isobutene_CC2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
isobutene_CC3_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
isobutene_CC3_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
isobutene_CC3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
isobutene_CC3(FC)_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
isobutene_CC3(FC)_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
isobutene_CC3(FC)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
isobutene_CC3(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
isobutene_CC3(Full)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
isobutene_CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
isobutene_CCSDR(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
isobutene_CCSDT_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
isobutene_CCSDT_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
isobutene_CCSDT_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
isobutene_CCSDT-3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
isobutene_CIS(D)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
isobutene_exp.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
isobutene_FCI_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
isobutene_NEVPT2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
isobutene_STEOM-CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
isobutene_TBE_CBS.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
isobutene_TBE(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_ADC(2)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_ADC(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_CC2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_CC3_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_CC3_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_CC3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_CC3(FC)_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_CC3(FC)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_CC3(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_CC3(Full)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_CC3(Full)_d-aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_CCSDR(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_CCSDT_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_CCSDT_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_CCSDT_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_CCSDT-3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_CIS(D)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_CIS(D∞)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_exFCI_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_exFCI_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_exp.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_STEOM-CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_TBE_CBS.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
ketene_TBE(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methanimine_ADC(2)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_ADC(3)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_CC2_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_CC3_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_CC3_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_CC3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_CC3(FC)_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_CC3(FC)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_CC3(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_CC3(FC)_d-aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_CC3(Full)_aug-cc-pV5Z.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_CC3(Full)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_CC3(Full)_d-aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_CCSDR(3)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_CCSDT_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_CCSDT_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_CCSDT_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_CCSDT-3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_CCSDTQ_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_CCSDTQ_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_CCSDTQ_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_CIS(D)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_CIS(D∞)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_exFCI_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_exFCI_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_STEOM-CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_TBE_CBS.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methanimine_TBE(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_CC2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_CC3_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_CC3_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_CC3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_CC3(FC)_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_CCSDT_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_CCSDTQ_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_exp.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_FCI_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_TBE_CBS.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
methylenecyclopropene_TBE(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
nco_RO-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
nco_RO-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
nco_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
nco_U-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
nco_U-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
nh2_RO-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
nh2_RO-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
nh2_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
nh2_U-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
nh2_U-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
nitromethyl_RO-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
nitromethyl_RO-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
nitromethyl_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
nitromethyl_U-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
nitromethyl_U-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
nitrosomethane_ADC(2)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
nitrosomethane_ADC(3)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
nitrosomethane_CASPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitrosomethane_CC2_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
nitrosomethane_CC3_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitrosomethane_CC3_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
nitrosomethane_CC3_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitrosomethane_CC3_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
nitrosomethane_CC3_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitrosomethane_CC3_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitrosomethane_CC3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
nitrosomethane_CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
nitrosomethane_CCSDT_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitrosomethane_CCSDT_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitrosomethane_CCSDT_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitrosomethane_CCSDT_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
nitrosomethane_CIS(D)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
nitrosomethane_exFCI_6-31+G(d)_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
nitrosomethane_exFCI_aug-cc-pVDZ_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
nitrosomethane_exFCI_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
nitrosomethane_exFCI_aug-cc-pVTZ_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
nitrosomethane_exFCI_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
nitrosomethane_exp.dat
Fix initial state
2020-05-22 15:27:35 +02:00
nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
nitrosomethane_TBE_CBS_double.dat
Add the best %T1 to TBE
2020-04-02 17:13:15 +02:00
nitrosomethane_TBE_CBS.dat
Fix initial state
2020-05-22 15:27:35 +02:00
nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
nitroxyl_CASPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitroxyl_CASPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitroxyl_CASPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitroxyl_CASPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitroxyl_CC3_6-31+G(d)_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
nitroxyl_CC3_aug-cc-pVDZ_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
nitroxyl_CC3_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitroxyl_CC3_aug-cc-pVTZ_double.dat
Fix generated files for QUEST#2
2020-04-09 15:08:49 +02:00
nitroxyl_CCSDT_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitroxyl_CCSDT_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitroxyl_CCSDT_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitroxyl_CCSDT_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitroxyl_CCSDTQ_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitroxyl_CCSDTQP_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitroxyl_exFCI_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitroxyl_exFCI_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitroxyl_exFCI_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitroxyl_exFCI_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
nitroxyl_TBE_CBS_double.dat
Add the best %T1 to TBE
2020-04-02 17:13:15 +02:00
no_RO-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
no_RO-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
no_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
no_U-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
no_U-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
oh_RO-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
oh_RO-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
oh_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
oh_U-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
oh_U-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
ph2_RO-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
ph2_RO-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
ph2_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
ph2_U-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
ph2_U-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
propynal_ADC(2)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
propynal_CC2_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
propynal_CC3_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
propynal_CC3_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
propynal_CC3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
propynal_CC3(FC)_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
propynal_CC3(FC)_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
propynal_CC3(FC)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
propynal_CC3(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
propynal_CC3(FC)_d-aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
propynal_CC3(Full)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
propynal_CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
propynal_CCSDR(3)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
propynal_CCSDT_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
propynal_CCSDT_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
propynal_CCSDT_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
propynal_CCSDT-3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
propynal_CIS(D)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
propynal_exp.dat
Fix initial state
2020-05-22 15:27:35 +02:00
propynal_FCI_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
propynal_NEVPT2_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
propynal_STEOM-CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
propynal_TBE_CBS.dat
Fix initial state
2020-05-22 15:27:35 +02:00
propynal_TBE(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
pyrazine_ADC(2)_aug-cc-pVTZ.dat
Simplify A_g A_u B_g and B_u
2020-06-20 13:37:53 +02:00
pyrazine_CASPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
pyrazine_CASPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
pyrazine_CASPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
pyrazine_CASPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
pyrazine_CC2_aug-cc-pVTZ.dat
Simplify A_g A_u B_g and B_u
2020-06-20 13:37:53 +02:00
pyrazine_CC3_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
pyrazine_CC3_6-31+G(d).dat
Simplify A_g A_u B_g and B_u
2020-06-20 13:37:53 +02:00
pyrazine_CC3_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
pyrazine_CC3_aug-cc-pVDZ.dat
Simplify A_g A_u B_g and B_u
2020-06-20 13:37:53 +02:00
pyrazine_CC3_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
pyrazine_CC3_aug-cc-pVTZ.dat
Simplify A_g A_u B_g and B_u
2020-06-20 13:37:53 +02:00
pyrazine_CC3(FC)_6-31+G(d).dat
Simplify A_g A_u B_g and B_u
2020-06-20 13:37:53 +02:00
pyrazine_CC3(FC)_aug-cc-pVDZ.dat
Simplify A_g A_u B_g and B_u
2020-06-20 13:37:53 +02:00
pyrazine_CC3(FC)_aug-cc-pVQZ.dat
Simplify A_g A_u B_g and B_u
2020-06-20 13:37:53 +02:00
pyrazine_CC3(FC)_aug-cc-pVTZ.dat
Simplify A_g A_u B_g and B_u
2020-06-20 13:37:53 +02:00
pyrazine_CC3(Full)_aug-cc-pVQZ.dat
Simplify A_g A_u B_g and B_u
2020-06-20 13:37:53 +02:00
pyrazine_CCSD_aug-cc-pVTZ.dat
Simplify A_g A_u B_g and B_u
2020-06-20 13:37:53 +02:00
pyrazine_CCSDR(3)_aug-cc-pVTZ.dat
Simplify A_g A_u B_g and B_u
2020-06-20 13:37:53 +02:00
pyrazine_CCSDT_6-31+G(d).dat
Simplify A_g A_u B_g and B_u
2020-06-20 13:37:53 +02:00
pyrazine_CCSDT_aug-cc-pVDZ.dat
Simplify A_g A_u B_g and B_u
2020-06-20 13:37:53 +02:00
pyrazine_CCSDT_aug-cc-pVTZ.dat
Simplify A_g A_u B_g and B_u
2020-06-20 13:37:53 +02:00
pyrazine_CCSDT-3_aug-cc-pVTZ.dat
Simplify A_g A_u B_g and B_u
2020-06-20 13:37:53 +02:00
pyrazine_CIS(D)_aug-cc-pVTZ.dat
Simplify A_g A_u B_g and B_u
2020-06-20 13:37:53 +02:00
pyrazine_exp.dat
Simplify A_g A_u B_g and B_u
2020-06-20 13:37:53 +02:00
pyrazine_NEVPT2_aug-cc-pVTZ.dat
Simplify A_g A_u B_g and B_u
2020-06-20 13:37:53 +02:00
pyrazine_PC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
pyrazine_SC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat
Simplify A_g A_u B_g and B_u
2020-06-20 13:37:53 +02:00
pyrazine_TBE_CBS_double.dat
Add the best %T1 to TBE
2020-04-02 17:13:15 +02:00
pyrazine_TBE_CBS.dat
Simplify A_g A_u B_g and B_u
2020-06-20 13:37:53 +02:00
pyrazine_TBE(FC)_aug-cc-pVTZ.dat
Simplify A_g A_u B_g and B_u
2020-06-20 13:37:53 +02:00
pyridazine_ADC(2)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridazine_CC2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridazine_CC3_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridazine_CC3_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridazine_CC3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridazine_CC3(FC)_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridazine_CC3(FC)_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridazine_CC3(FC)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridazine_CC3(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridazine_CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridazine_CCSDR(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridazine_CCSDT_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridazine_CCSDT_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridazine_CCSDT-3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridazine_CIS(D)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridazine_exp.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridazine_NEVPT2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridazine_TBE_CBS.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridazine_TBE(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridine_ADC(2)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridine_CC2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridine_CC3_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridine_CC3_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridine_CC3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridine_CC3(FC)_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridine_CC3(FC)_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridine_CC3(FC)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridine_CC3(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridine_CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridine_CCSDR(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridine_CCSDT_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridine_CCSDT_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridine_CCSDT-3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridine_CIS(D)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridine_exp.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridine_NEVPT2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridine_STEOM-CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridine_TBE_CBS.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyridine_TBE(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrimidine_ADC(2)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrimidine_CC2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrimidine_CC3_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrimidine_CC3_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrimidine_CC3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrimidine_CC3(FC)_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrimidine_CC3(FC)_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrimidine_CC3(FC)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrimidine_CC3(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrimidine_CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrimidine_CCSDT_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrimidine_CCSDT_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrimidine_CCSDT-3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrimidine_CIS(D)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrimidine_exp.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrimidine_NEVPT2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrimidine_TBE_CBS.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrimidine_TBE(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrrole_ADC(2)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrrole_CC2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrrole_CC3_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrrole_CC3_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrrole_CC3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrrole_CC3(FC)_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrrole_CC3(FC)_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrrole_CC3(FC)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrrole_CC3(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrrole_CC3(Full)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrrole_CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrrole_CCSDR(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrrole_CCSDT_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrrole_CCSDT_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrrole_CCSDT_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrrole_CCSDT-3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrrole_CIS(D)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrrole_exp.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrrole_NEVPT2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrrole_TBE_CBS.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
pyrrole_TBE(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
sicl2_ADC(2.5)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_ADC(2)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_ADC(3)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_CC2_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_CC3_6-31+G(d).dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_CC3_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_CC3_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_CC3(FC)_6-31+G(d).dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_CC3(FC)_aug-cc-pV5Z.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_CC3(FC)_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_CC3(FC)_aug-cc-pVQZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_CC3(FC)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_CC3(Full)_aug-cc-pCVQZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_CC3(Full)_aug-cc-pVQZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_CC3(SC)_aug-cc-pVQZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_CCSD_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_CCSDR(3)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_CCSDT_6-31+G(d).dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_CCSDT_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_CCSDT_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_CCSDT-3_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_CCSDTQ_6-31+G(d).dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_CIS(D)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_EOM-MP2_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_FCI_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_FCI_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_STEOM-CCSD_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_TBE_CBS.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
sicl2_TBE(FC)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_ADC(2.5)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_ADC(2)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_ADC(3)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_CC2_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_CC3_6-31+G(d).dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_CC3_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_CC3_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_CC3(FC)_6-31+G(d).dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_CC3(FC)_aug-cc-pV5Z.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_CC3(FC)_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_CC3(FC)_aug-cc-pVQZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_CC3(FC)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_CC3(Full)_aug-cc-pCVQZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_CC3(Full)_aug-cc-pVQZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_CC3(SC)_aug-cc-pVQZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_CCSD_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_CCSDR(3)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_CCSDT_6-31+G(d).dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_CCSDT_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_CCSDT_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_CCSDT-3_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_CCSDTQ_6-31+G(d).dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_CCSDTQ_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_CCSDTQ_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_CCSDTQP_6-31+G(d).dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_CIS(D)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_EOM-MP2_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_FCI_aug-cc-pVDZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_FCI_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_STEOM-CCSD_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_TBE_CBS.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
silylidene_TBE(FC)_aug-cc-pVTZ.dat
Replace by the correct DOI for QUEST#4
2020-05-13 16:25:11 +02:00
streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
streptocyanine-c1_CC2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
streptocyanine-c1_CC3_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
streptocyanine-c1_CC3_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
streptocyanine-c1_CC3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
streptocyanine-c1_CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
streptocyanine-c1_CCSDT_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
streptocyanine-c1_CIS(D∞)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
streptocyanine-c1_exFCI_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
streptocyanine-c1_exFCI_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
streptocyanine-c1_TBE_CBS.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
streptocyanine-c1_TBE(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
tetrazine_ADC(2)_aug-cc-pVTZ.dat
Fix initial state Tetrazine
2020-06-24 15:25:19 +02:00
tetrazine_CASPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
tetrazine_CASPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
tetrazine_CASPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
tetrazine_CASPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
tetrazine_CC2_aug-cc-pVTZ.dat
Fix initial state Tetrazine
2020-06-24 15:25:19 +02:00
tetrazine_CC3_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
tetrazine_CC3_6-31+G(d).dat
Fix initial state Tetrazine
2020-06-24 15:25:19 +02:00
tetrazine_CC3_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
tetrazine_CC3_aug-cc-pVDZ.dat
Fix initial state Tetrazine
2020-06-24 15:25:19 +02:00
tetrazine_CC3_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
tetrazine_CC3_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
tetrazine_CC3_aug-cc-pVTZ.dat
Fix initial state Tetrazine
2020-06-24 15:25:19 +02:00
tetrazine_CC3(FC)_6-31+G(d).dat
Fix initial state Tetrazine
2020-06-24 15:25:19 +02:00
tetrazine_CC3(FC)_aug-cc-pVDZ.dat
Fix initial state Tetrazine
2020-06-24 15:25:19 +02:00
tetrazine_CC3(FC)_aug-cc-pVQZ.dat
Fix initial state Tetrazine
2020-06-24 15:25:19 +02:00
tetrazine_CC3(FC)_aug-cc-pVTZ.dat
Fix initial state Tetrazine
2020-06-24 15:25:19 +02:00
tetrazine_CC3(Full)_aug-cc-pVQZ.dat
Fix initial state Tetrazine
2020-06-24 15:25:19 +02:00
tetrazine_CCSD_aug-cc-pVTZ.dat
Fix initial state Tetrazine
2020-06-24 15:25:19 +02:00
tetrazine_CCSDR(3)_aug-cc-pVTZ.dat
Fix initial state Tetrazine
2020-06-24 15:25:19 +02:00
tetrazine_CCSDT_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
tetrazine_CCSDT_6-31+G(d).dat
Fix initial state Tetrazine
2020-06-24 15:25:19 +02:00
tetrazine_CCSDT_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
tetrazine_CCSDT_aug-cc-pVDZ.dat
Fix initial state Tetrazine
2020-06-24 15:25:19 +02:00
tetrazine_CCSDT_aug-cc-pVTZ.dat
Fix initial state Tetrazine
2020-06-24 15:25:19 +02:00
tetrazine_CCSDT-3_aug-cc-pVTZ.dat
Fix initial state Tetrazine
2020-06-24 15:25:19 +02:00
tetrazine_CIS(D)_aug-cc-pVTZ.dat
Fix initial state Tetrazine
2020-06-24 15:25:19 +02:00
tetrazine_exp.dat
Fix initial state Tetrazine
2020-06-24 15:25:19 +02:00
tetrazine_NEVPT2_aug-cc-pVTZ.dat
Fix initial state Tetrazine
2020-06-24 15:25:19 +02:00
tetrazine_PC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
tetrazine_SC-NEVPT2_6-31+G(d)_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat
Use "double" prefix to prevent same file names for datafiles
2020-03-28 13:23:46 +01:00
tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat
Fix initial state Tetrazine
2020-06-24 15:25:19 +02:00
tetrazine_TBE_CBS_double.dat
Add the best %T1 to TBE
2020-04-02 17:13:15 +02:00
tetrazine_TBE_CBS.dat
Fix initial state Tetrazine
2020-06-24 15:25:19 +02:00
tetrazine_TBE(FC)_aug-cc-pVTZ.dat
Fix initial state Tetrazine
2020-06-24 15:25:19 +02:00
thioacetone_ADC(2)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioacetone_CC2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioacetone_CC3_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioacetone_CC3_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioacetone_CC3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioacetone_CC3(FC)_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioacetone_CC3(FC)_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioacetone_CC3(FC)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioacetone_CC3(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioacetone_CC3(Full)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioacetone_CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioacetone_CCSDR(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioacetone_CCSDT_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioacetone_CCSDT_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioacetone_CCSDT_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioacetone_CCSDT-3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioacetone_CCSDTQ_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioacetone_CIS(D)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioacetone_exp.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioacetone_FCI_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioacetone_NEVPT2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioacetone_TBE_CBS.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioacetone_TBE(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_CC2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_CC3_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_CC3_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_CC3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_CCSDT_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_CCSDT_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_CCSDT_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_CCSDTQ_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_exFCI_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_exFCI_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_exp.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_TBE_CBS.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thiophene_ADC(2)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thiophene_CC2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thiophene_CC3_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thiophene_CC3_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thiophene_CC3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thiophene_CC3(FC)_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thiophene_CC3(FC)_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thiophene_CC3(FC)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thiophene_CC3(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thiophene_CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thiophene_CCSDR(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thiophene_CCSDT_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thiophene_CCSDT_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thiophene_CCSDT_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thiophene_CCSDT-3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thiophene_CIS(D)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thiophene_exp.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thiophene_NEVPT2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thiophene_STEOM-CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thiophene_TBE_CBS.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thiophene_TBE(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
thiopropynal_ADC(2)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
thiopropynal_CC2_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
thiopropynal_CC3_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
thiopropynal_CC3_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
thiopropynal_CC3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
thiopropynal_CC3(FC)_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
thiopropynal_CC3(FC)_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
thiopropynal_CC3(FC)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
thiopropynal_CC3(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
thiopropynal_CC3(Full)_aug-cc-pVQZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
thiopropynal_CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
thiopropynal_CCSDT_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
thiopropynal_CCSDT_aug-cc-pVDZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
thiopropynal_CCSDT_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
thiopropynal_CCSDT-3_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
thiopropynal_CIS(D)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
thiopropynal_exp.dat
Fix initial state
2020-05-22 15:27:35 +02:00
thiopropynal_FCI_6-31+G(d).dat
Fix initial state
2020-05-22 15:27:35 +02:00
thiopropynal_NEVPT2_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
thiopropynal_TBE_CBS.dat
Fix initial state
2020-05-22 15:27:35 +02:00
thiopropynal_TBE(FC)_aug-cc-pVTZ.dat
Fix initial state
2020-05-22 15:27:35 +02:00
triazine_ADC(2)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
triazine_CC2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
triazine_CC3_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
triazine_CC3_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
triazine_CC3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
triazine_CC3(FC)_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
triazine_CC3(FC)_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
triazine_CC3(FC)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
triazine_CC3(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
triazine_CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
triazine_CCSDR(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
triazine_CCSDT_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
triazine_CCSDT_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
triazine_CCSDT_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
triazine_CCSDT-3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
triazine_CIS(D)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
triazine_exp.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
triazine_NEVPT2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
triazine_STEOM-CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
triazine_TBE_CBS.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
triazine_TBE(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
vinyl_RO-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
vinyl_RO-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
vinyl_TBE(FC)_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
vinyl_U-CC3_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
vinyl_U-CCSD_aug-cc-pVTZ.dat
Fix initial states
2020-06-05 16:09:47 +02:00
water_ADC(2)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_ADC(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CC2_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CC3_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CC3_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CC3_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CC3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CC3(FC)_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CC3(FC)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CC3(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CC3(FC)_d-aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CC3(FC)_d-aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CC3(FC)_t-aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CC3(Full)_aug-cc-pV5Z.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CC3(Full)_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CC3(Full)_d-aug-cc-pV5Z.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CC3(Full)_d-aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CC3(Full)_t-aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CCSDR(3)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CCSDT_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CCSDT_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CCSDT_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CCSDT_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CCSDT-3_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CCSDTQ_6-31+G(d).dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CCSDTQ_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CCSDTQ_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CCSDTQP_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CIS(D)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_CIS(D∞)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_exFCI_aug-cc-pVDZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_exFCI_aug-cc-pVQZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_exFCI_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_exp.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_STEOM-CCSD_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_TBE_CBS.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00
water_TBE(FC)_aug-cc-pVTZ.dat
Fix first symmetry alignment
2020-03-27 14:35:01 +01:00