| .. |
|
acetylene_ADC(2)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
acetylene_ADC(3)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
acetylene_CC2_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
acetylene_CC3_6-31+G(d).dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
acetylene_CC3_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
acetylene_CC3_aug-cc-pVQZ.dat
|
Replace CC3(FC) by CC3 and delete doublons
|
2020-09-09 11:36:10 +02:00 |
|
acetylene_CC3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
acetylene_CC3_d-aug-cc-pVQZ.dat
|
Replace CC3(FC) by CC3 and delete doublons
|
2020-09-09 11:36:10 +02:00 |
|
acetylene_CC3(Full)_aug-cc-pV5Z.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
acetylene_CC3(Full)_aug-cc-pVQZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
acetylene_CC3(Full)_d-aug-cc-pV5Z.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
acetylene_CC3(Full)_d-aug-cc-pVQZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
acetylene_CCSD_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
acetylene_CCSDR(3)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
acetylene_CCSDT_6-31+G(d).dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +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
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
acetylene_CCSDTQ_6-31+G(d).dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +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
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
acetylene_CIS(D)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
acetylene_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
acetylene_FCI_aug-cc-pVDZ.dat
|
Change exFCI to FCI
|
2020-09-09 10:00:19 +02:00 |
|
acetylene_FCI_aug-cc-pVTZ.dat
|
Change exFCI to FCI
|
2020-09-09 10:00:19 +02:00 |
|
acetylene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
acetylene_TBE_aug-cc-pVTZ.dat
|
Align TBE names to CC3
|
2020-09-09 13:31:44 +02:00 |
|
acetylene_TBE(Full)_CBS.dat
|
Align TBE names to CC3
|
2020-09-09 13:31:44 +02:00 |
|
cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
cyanoacetylene_CC2_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
cyanoacetylene_CC3_6-31+G(d).dat
|
Fix cyanoacetylene
|
2020-05-27 17:24:44 +02:00 |
|
cyanoacetylene_CC3_aug-cc-pVDZ.dat
|
Fix cyanoacetylene
|
2020-05-27 17:24:44 +02:00 |
|
cyanoacetylene_CC3_aug-cc-pVQZ.dat
|
Fix cyanoacetylene
|
2020-05-27 17:24:44 +02:00 |
|
cyanoacetylene_CC3_aug-cc-pVTZ.dat
|
Fix cyanoacetylene
|
2020-05-27 17:24:44 +02:00 |
|
cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
cyanoacetylene_CCSD_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
cyanoacetylene_CCSDT_6-31+G(d).dat
|
Fix cyanoacetylene
|
2020-05-27 17:24:44 +02:00 |
|
cyanoacetylene_CCSDT_aug-cc-pVDZ.dat
|
Fix cyanoacetylene
|
2020-05-27 17:24:44 +02:00 |
|
cyanoacetylene_CCSDT_aug-cc-pVTZ.dat
|
Fix cyanoacetylene
|
2020-05-27 17:24:44 +02:00 |
|
cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
cyanoacetylene_CCSDTQ_6-31+G(d).dat
|
Fix cyanoacetylene
|
2020-05-27 17:24:44 +02:00 |
|
cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat
|
Fix cyanoacetylene
|
2020-05-27 17:24:44 +02:00 |
|
cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
cyanoacetylene_FCI_6-31+G(d).dat
|
Fix cyanoacetylene
|
2020-05-27 17:24:44 +02:00 |
|
cyanoacetylene_FCI_aug-cc-pVDZ.dat
|
Fix cyanoacetylene
|
2020-05-27 17:24:44 +02:00 |
|
cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat
|
Fix cyanoacetylene
|
2020-05-27 17:24:44 +02:00 |
|
cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
cyanoacetylene_TBE_aug-cc-pVTZ.dat
|
Align TBE names to CC3
|
2020-09-09 13:31:44 +02:00 |
|
cyanoacetylene_TBE(Full)_CBS.dat
|
Fix TBE file names
|
2020-09-09 13:38:20 +02:00 |
|
cyanogen_ADC(2)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
cyanogen_CC2_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +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_d-aug-cc-pVQZ.dat
|
Replace CC3(FC) by CC3 and delete doublons
|
2020-09-09 11:36:10 +02:00 |
|
cyanogen_CC3(Full)_aug-cc-pVQZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
cyanogen_CCSD_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
cyanogen_CCSDR(3)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +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
|
Remove IsSupporting
|
2020-09-04 14:23:54 +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
|
Remove IsSupporting
|
2020-09-04 14:23:54 +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
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
cyanogen_TBE_aug-cc-pVTZ.dat
|
Align TBE names to CC3
|
2020-09-09 13:31:44 +02:00 |
|
cyanogen_TBE(Full)_CBS.dat
|
Fix TBE file names
|
2020-09-09 13:38:20 +02:00 |
|
diazomethane_ADC(2)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
diazomethane_ADC(3)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
diazomethane_CC2_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
diazomethane_CC3_6-31+G(d).dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
diazomethane_CC3_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diazomethane_CC3_aug-cc-pVQZ.dat
|
Replace CC3(FC) by CC3 and delete doublons
|
2020-09-09 11:36:10 +02:00 |
|
diazomethane_CC3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diazomethane_CC3(Full)_aug-cc-pVQZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
diazomethane_CCSD_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
diazomethane_CCSDR(3)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
diazomethane_CCSDT_6-31+G(d).dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
diazomethane_CCSDT_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diazomethane_CCSDT_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diazomethane_CCSDT-3_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
diazomethane_CIS(D)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
diazomethane_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
diazomethane_FCI_aug-cc-pVDZ.dat
|
Change exFCI to FCI
|
2020-09-09 10:00:19 +02:00 |
|
diazomethane_FCI_aug-cc-pVTZ.dat
|
Change exFCI to FCI
|
2020-09-09 10:00:19 +02:00 |
|
diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
diazomethane_TBE_aug-cc-pVTZ.dat
|
Align TBE names to CC3
|
2020-09-09 13:31:44 +02:00 |
|
diazomethane_TBE(Full)_CBS.dat
|
Align TBE names to CC3
|
2020-09-09 13:31:44 +02:00 |
|
formaldehyde_ADC(2)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
formaldehyde_ADC(3)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
formaldehyde_CC2_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
formaldehyde_CC3_6-31+G(d).dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
formaldehyde_CC3_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formaldehyde_CC3_aug-cc-pVQZ.dat
|
Replace CC3(FC) by CC3 and delete doublons
|
2020-09-09 11:36:10 +02:00 |
|
formaldehyde_CC3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formaldehyde_CC3_d-aug-cc-pVQZ.dat
|
Replace CC3(FC) by CC3 and delete doublons
|
2020-09-09 11:36:10 +02:00 |
|
formaldehyde_CC3(Full)_aug-cc-pV5Z.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
formaldehyde_CC3(Full)_aug-cc-pVQZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
formaldehyde_CCSD_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
formaldehyde_CCSDT_6-31+G(d).dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
formaldehyde_CCSDT_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formaldehyde_CCSDT_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formaldehyde_CCSDT-3_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
formaldehyde_CCSDTQ_6-31+G(d).dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
formaldehyde_CCSDTQ_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
formaldehyde_CCSDTQ_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
formaldehyde_CIS(D)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
formaldehyde_FCI_aug-cc-pVDZ.dat
|
Change exFCI to FCI
|
2020-09-09 10:00:19 +02:00 |
|
formaldehyde_FCI_aug-cc-pVTZ.dat
|
Change exFCI to FCI
|
2020-09-09 10:00:19 +02:00 |
|
formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
formaldehyde_TBE_aug-cc-pVTZ.dat
|
Align TBE names to CC3
|
2020-09-09 13:31:44 +02:00 |
|
formaldehyde_TBE(Full)_CBS.dat
|
Align TBE names to CC3
|
2020-09-09 13:31:44 +02:00 |
|
ketene_ADC(2)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
ketene_ADC(3)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
ketene_CC2_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
ketene_CC3_6-31+G(d).dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
ketene_CC3_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
ketene_CC3_aug-cc-pVQZ.dat
|
Replace CC3(FC) by CC3 and delete doublons
|
2020-09-09 11:36:10 +02:00 |
|
ketene_CC3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
ketene_CC3(Full)_aug-cc-pVQZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
ketene_CC3(Full)_d-aug-cc-pVQZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
ketene_CCSD_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
ketene_CCSDR(3)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
ketene_CCSDT_6-31+G(d).dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
ketene_CCSDT_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
ketene_CCSDT_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
ketene_CCSDT-3_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
ketene_CIS(D)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
ketene_CIS(D∞)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
ketene_FCI_aug-cc-pVDZ.dat
|
Change exFCI to FCI
|
2020-09-09 10:00:19 +02:00 |
|
ketene_FCI_aug-cc-pVTZ.dat
|
Change exFCI to FCI
|
2020-09-09 10:00:19 +02:00 |
|
ketene_STEOM-CCSD_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
ketene_TBE_aug-cc-pVTZ.dat
|
Align TBE names to CC3
|
2020-09-09 13:31:44 +02:00 |
|
ketene_TBE(Full)_CBS.dat
|
Align TBE names to CC3
|
2020-09-09 13:31:44 +02:00 |
|
nitrosomethane_ADC(2)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
nitrosomethane_ADC(3)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
nitrosomethane_CC2_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
nitrosomethane_CC3_6-31+G(d).dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
nitrosomethane_CC3_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_CC3_aug-cc-pVQZ.dat
|
Replace CC3(FC) by CC3 and delete doublons
|
2020-09-09 11:36:10 +02:00 |
|
nitrosomethane_CC3_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
nitrosomethane_CCSD_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
nitrosomethane_CCSDT_6-31+G(d).dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
nitrosomethane_CCSDT_aug-cc-pVDZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_CCSDT_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
nitrosomethane_CIS(D)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
nitrosomethane_FCI_aug-cc-pVDZ.dat
|
Change exFCI to FCI
|
2020-09-09 10:00:19 +02:00 |
|
nitrosomethane_FCI_aug-cc-pVTZ.dat
|
Change exFCI to FCI
|
2020-09-09 10:00:19 +02:00 |
|
nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
nitrosomethane_TBE_aug-cc-pVTZ.dat
|
Align TBE names to CC3
|
2020-09-09 13:31:44 +02:00 |
|
nitrosomethane_TBE(Full)_CBS.dat
|
Align TBE names to CC3
|
2020-09-09 13:31:44 +02:00 |
|
thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
thioformaldehyde_CC2_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
thioformaldehyde_CC3_6-31+G(d).dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
thioformaldehyde_CC3_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CC3_aug-cc-pVQZ.dat
|
Replace CC3(FC) by CC3 and delete doublons
|
2020-09-09 11:36:10 +02:00 |
|
thioformaldehyde_CC3_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CC3_d-aug-cc-pVQZ.dat
|
Replace CC3(FC) by CC3 and delete doublons
|
2020-09-09 11:36:10 +02:00 |
|
thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
thioformaldehyde_CCSD_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
thioformaldehyde_CCSDT_6-31+G(d).dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
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
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
thioformaldehyde_CCSDTQ_6-31+G(d).dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
thioformaldehyde_FCI_aug-cc-pVDZ.dat
|
Change exFCI to FCI
|
2020-09-09 10:00:19 +02:00 |
|
thioformaldehyde_FCI_aug-cc-pVTZ.dat
|
Change exFCI to FCI
|
2020-09-09 10:00:19 +02:00 |
|
thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
thioformaldehyde_TBE_aug-cc-pVTZ.dat
|
Align TBE names to CC3
|
2020-09-09 13:31:44 +02:00 |
|
thioformaldehyde_TBE(Full)_CBS.dat
|
Align TBE names to CC3
|
2020-09-09 13:31:44 +02:00 |
