| .. |
|
acetylene_ADC(2)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
acetylene_ADC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
acetylene_CC2_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
acetylene_CC3_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
acetylene_CC3_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
acetylene_CC3(FC)_aug-cc-pVDZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
acetylene_CC3(FC)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
acetylene_CC3(FC)_aug-cc-pVTZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
acetylene_CC3(FC)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
acetylene_CC3(Full)_aug-cc-pV5Z.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
acetylene_CC3(Full)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
acetylene_CC3(Full)_d-aug-cc-pV5Z.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
acetylene_CC3(Full)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
acetylene_CC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
acetylene_CCSD_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
acetylene_CCSDT_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
acetylene_CCSDT_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
acetylene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
acetylene_CCSDTQ_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
acetylene_CCSDTQ_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
acetylene_CIS(D-infty)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
acetylene_CIS(D)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
acetylene_exFCI_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
acetylene_exFCI_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
acetylene_STEOM_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
acetylene_TBE_cbs.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
acetylene_TBE(FC).dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_ADC(2)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_ADC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CC2_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CC3_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CC3_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CC3(FC)_aug-cc-pVDZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CC3(FC)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CC3(FC)_aug-cc-pVTZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CC3(Full)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CCSD_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CCSDT_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CCSDT_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CCSDT-3_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CIS(D-infty)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CIS(D)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_exFCI_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_exFCI_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_STEOM_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_TBE_cbs.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_TBE(FC).dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_ADC(2)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_ADC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC2_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3(FC)_aug-cc-pVDZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3(FC)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3(FC)_aug-cc-pVTZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3(Full)_aug-cc-pV5Z.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3(Full)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CCSD_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CCSDT_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CCSDT_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CCSDT-3_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CCSDTQ_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CCSDTQ_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CIS(D)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_exFCI_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_exFCI_aug-cc-pVTZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
formaldehyde_STEOM_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_TBE_cbs.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_TBE(FC).dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
ketene_ADC(2)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
ketene_ADC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CC2_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CC3_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
ketene_CC3_aug-cc-pVTZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
ketene_CC3(FC)_aug-cc-pVDZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CC3(FC)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CC3(FC)_aug-cc-pVTZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CC3(Full)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CC3(Full)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CCSD_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CCSDT_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CCSDT_aug-cc-pVTZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
ketene_CCSDT-3_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CIS(D-infty)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CIS(D)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
ketene_exFCI_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
ketene_exFCI_aug-cc-pVTZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
ketene_STEOM_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
ketene_TBE_cbs.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
ketene_TBE(FC).dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_ADC(2)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_ADC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CC2_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CC3_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
nitrosomethane_CC3_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CCSD_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CCSDT_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CCSDT_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CIS(D)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_exFCI_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
nitrosomethane_exFCI_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_STEOM_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_TBE_cbs.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_TBE(FC).dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CC2_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CC3_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
thioformaldehyde_CC3_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CCSD_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CCSDT_aug-cc-pVDZ.dat
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
thioformaldehyde_CCSDT_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_exFCI_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_exFCI_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_STEOM_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_TBE_cbs.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_TBE(FC).dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
