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QUESTDB_website/static/data/abs
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Mickaël Véril c878b587f2 Fix filenames for CCSDR(3)
2020-02-03 17:43:00 +01:00
..
acetaldehyde_ADC(2)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
acetaldehyde_ADC(3)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
acetaldehyde_CC2_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
acetaldehyde_CC3_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
acetaldehyde_CC3_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
acetaldehyde_CCSD_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
Fix filenames for CCSDR(3)
2020-02-03 17:43:00 +01:00
acetaldehyde_CCSDT_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
acetaldehyde_CCSDT_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
acetaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
acetaldehyde_CIS(D)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
acetaldehyde_exFCI_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
acetaldehyde_exFCI_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
acetaldehyde_exp.dat
Add geometry for new files
2020-01-29 17:20:34 +01:00
acetaldehyde_STEOM_aug-cc-pVTZ.dat
Fix methods names
2020-02-03 15:07:32 +01:00
acetaldehyde_TBE_CBS.dat
Fix CBS filenames
2020-02-03 17:41:37 +01:00
acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat
Rename and fix TBE and TBE(FC)
2020-01-29 17:20:34 +01:00
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
Add code
2020-01-29 17:20:34 +01:00
acetylene_CC3_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +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_CCSD_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
acetylene_CCSDR(3)_aug-cc-pVTZ.dat
Fix filenames for CCSDR(3)
2020-02-03 17:43:00 +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
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
acetylene_exFCI_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
acetylene_exp.dat
Add geometry for new files
2020-01-29 17:20:34 +01:00
acetylene_STEOM_aug-cc-pVTZ.dat
Fix methods names
2020-02-03 15:07:32 +01:00
acetylene_TBE_CBS.dat
Fix CBS filenames
2020-02-03 17:41:37 +01:00
acetylene_TBE(FC)_aug-cc-pVTZ.dat
Rename and fix TBE and TBE(FC)
2020-01-29 17:20:34 +01:00
ammonia_ADC(2)_aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_ADC(3)_aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC2_aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3_aug-cc-pVDZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
ammonia_CC3_aug-cc-pVQZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3_aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3(FC)_aug-cc-pVDZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3(FC)_aug-cc-pVQZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3(FC)_aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3(FC)_d-aug-cc-pVQZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3(FC)_d-aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3(FC)_t-aug-cc-pVQZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3(Full)_aug-cc-pV5Z.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3(Full)_aug-cc-pVQZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3(Full)_d-aug-cc-pV5Z.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3(Full)_d-aug-cc-pVQZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CC3(Full)_t-aug-cc-pVQZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CCSD_aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CCSDR(3)_aug-cc-pVTZ.dat
Fix filenames for CCSDR(3)
2020-02-03 17:43:00 +01:00
ammonia_CCSDT_aug-cc-pVDZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CCSDT_aug-cc-pVQZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
ammonia_CCSDT_aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CCSDT-3_aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CCSDTQ_aug-cc-pVDZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CCSDTQ_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
ammonia_CCSDTQP_aug-cc-pVDZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CIS(D-infty)_aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_CIS(D)_aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_exFCI_aug-cc-pVDZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_exFCI_aug-cc-pVQZ.dat
Fix transition for ammonia
2020-01-29 17:20:34 +01:00
ammonia_exFCI_aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
ammonia_exp.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
ammonia_STEOM_aug-cc-pVTZ.dat
Fix methods names
2020-02-03 15:07:32 +01:00
ammonia_TBE_CBS.dat
Fix CBS filenames
2020-02-03 17:41:37 +01:00
ammonia_TBE(FC)_aug-cc-pVTZ.dat
Fix excited state for ammonia
2020-01-29 17:20:34 +01:00
carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat
Fix carbon monoxide typo
2020-01-29 17:20:34 +01:00
carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat
Fix carbon monoxide typo
2020-01-29 17:20:34 +01:00
carbon_monoxide_CC2_aug-cc-pVTZ.dat
Fix carbon monoxide typo
2020-01-29 17:20:34 +01:00
carbon_monoxide_CC3_aug-cc-pVDZ.dat
Fix excitations for carbon monoxide
2020-01-29 17:20:34 +01:00
carbon_monoxide_CC3_aug-cc-pVQZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
carbon_monoxide_CC3_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat
Fix excitations for carbon monoxide
2020-01-29 17:20:34 +01:00
carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat
Fix excitations for carbon monoxide
2020-01-29 17:20:34 +01:00
carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat
Fix excitations for carbon monoxide
2020-01-29 17:20:34 +01:00
carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat
Fix excitations for carbon monoxide
2020-01-29 17:20:34 +01:00
carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat
Fix excitations for carbon monoxide
2020-01-29 17:20:34 +01:00
carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat
Fix excitations for carbon monoxide
2020-01-29 17:20:34 +01:00
carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat
Fix excitations for carbon monoxide
2020-01-29 17:20:34 +01:00
carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat
Fix excitations for carbon monoxide
2020-01-29 17:20:34 +01:00
carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat
Fix excitations for carbon monoxide
2020-01-29 17:20:34 +01:00
carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat
Fix excitations for carbon monoxide
2020-01-29 17:20:34 +01:00
carbon_monoxide_CCSD_aug-cc-pVTZ.dat
Fix carbon monoxide typo
2020-01-29 17:20:34 +01:00
carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat
Fix filenames for CCSDR(3)
2020-02-03 17:43:00 +01:00
carbon_monoxide_CCSDT_aug-cc-pVDZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
carbon_monoxide_CCSDT_aug-cc-pVQZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
carbon_monoxide_CCSDT_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat
Fix carbon monoxide typo
2020-01-29 17:20:34 +01:00
carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat
Fix excitations for carbon monoxide
2020-01-29 17:20:34 +01:00
carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat
Fix excitations for carbon monoxide
2020-01-29 17:20:34 +01:00
carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat
Fix excitations for carbon monoxide
2020-01-29 17:20:34 +01:00
carbon_monoxide_CIS(D-infty)_aug-cc-pVTZ.dat
Fix carbon monoxide typo
2020-01-29 17:20:34 +01:00
carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat
Fix carbon monoxide typo
2020-01-29 17:20:34 +01:00
carbon_monoxide_exFCI_aug-cc-pVDZ.dat
Fix excitations for carbon monoxide
2020-01-29 17:20:34 +01:00
carbon_monoxide_exFCI_aug-cc-pVQZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
carbon_monoxide_exFCI_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
carbon_monoxide_exp.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
carbon_monoxide_STEOM_aug-cc-pVTZ.dat
Fix methods names
2020-02-03 15:07:32 +01:00
carbon_monoxide_TBE_CBS.dat
Fix CBS filenames
2020-02-03 17:41:37 +01:00
carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat
Fix carbon monoxide typo
2020-01-29 17:20:34 +01:00
cyclopropene_ADC(2)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
cyclopropene_ADC(3)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
cyclopropene_CC2_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
cyclopropene_CC3_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
cyclopropene_CC3_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
cyclopropene_CC3(FC)_aug-cc-pVDZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
cyclopropene_CC3(FC)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
cyclopropene_CC3(FC)_aug-cc-pVTZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
cyclopropene_CC3(Full)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
cyclopropene_CCSD_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat
Fix filenames for CCSDR(3)
2020-02-03 17:43:00 +01:00
cyclopropene_CCSDT_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
cyclopropene_CCSDT_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
cyclopropene_CCSDT-3_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
cyclopropene_CIS(D-infty)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
cyclopropene_CIS(D)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
cyclopropene_exFCI_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
cyclopropene_exFCI_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
cyclopropene_exp.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
cyclopropene_STEOM_aug-cc-pVTZ.dat
Fix methods names
2020-02-03 15:07:32 +01:00
cyclopropene_TBE_CBS.dat
Fix CBS filenames
2020-02-03 17:41:37 +01:00
cyclopropene_TBE(FC)_aug-cc-pVTZ.dat
Rename and fix TBE and TBE(FC)
2020-01-29 17:20:34 +01:00
diazomethane_ADC(2)_aug-cc-pVTZ.dat
Fix excitations for diazomethane
2020-01-29 17:20:34 +01:00
diazomethane_ADC(3)_aug-cc-pVTZ.dat
Fix excitations for diazomethane
2020-01-29 17:20:34 +01:00
diazomethane_CC2_aug-cc-pVTZ.dat
Fix excitations for diazomethane
2020-01-29 17:20:34 +01:00
diazomethane_CC3_aug-cc-pVDZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
diazomethane_CC3_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
diazomethane_CC3(FC)_aug-cc-pVDZ.dat
Fix excitations for diazomethane
2020-01-29 17:20:34 +01:00
diazomethane_CC3(FC)_aug-cc-pVQZ.dat
Fix excitations for diazomethane
2020-01-29 17:20:34 +01:00
diazomethane_CC3(FC)_aug-cc-pVTZ.dat
Fix excitations for diazomethane
2020-01-29 17:20:34 +01:00
diazomethane_CC3(Full)_aug-cc-pVQZ.dat
Fix excitations for diazomethane
2020-01-29 17:20:34 +01:00
diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat
Fix excitations for diazomethane
2020-01-29 17:20:34 +01:00
diazomethane_CCSD_aug-cc-pVTZ.dat
Fix excitations for diazomethane
2020-01-29 17:20:34 +01:00
diazomethane_CCSDR(3)_aug-cc-pVTZ.dat
Fix filenames for CCSDR(3)
2020-02-03 17:43:00 +01:00
diazomethane_CCSDT_aug-cc-pVDZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
diazomethane_CCSDT_aug-cc-pVTZ.dat
Fix transition for diazomethane
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 excitations for diazomethane
2020-01-29 17:20:34 +01:00
diazomethane_CIS(D)_aug-cc-pVTZ.dat
Fix excitations for diazomethane
2020-01-29 17:20:34 +01:00
diazomethane_exFCI_aug-cc-pVDZ.dat
Fix excitations for diazomethane
2020-01-29 17:20:34 +01:00
diazomethane_exFCI_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
diazomethane_exp.dat
Fix transition for diazomethane
2020-01-29 17:20:34 +01:00
diazomethane_STEOM_aug-cc-pVTZ.dat
Fix methods names
2020-02-03 15:07:32 +01:00
diazomethane_TBE_CBS.dat
Fix CBS filenames
2020-02-03 17:41:37 +01:00
diazomethane_TBE(FC)_aug-cc-pVTZ.dat
Fix excitations for diazomethane
2020-01-29 17:20:34 +01:00
dinitrogen_ADC(2)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
dinitrogen_ADC(3)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
dinitrogen_CC2_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
dinitrogen_CC3_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
dinitrogen_CC3_aug-cc-pVQZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
dinitrogen_CC3_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
dinitrogen_CC3(FC)_aug-cc-pVDZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
dinitrogen_CC3(FC)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
dinitrogen_CC3(FC)_aug-cc-pVTZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
dinitrogen_CC3(Full)_aug-cc-pV5Z.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
dinitrogen_CC3(Full)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
dinitrogen_CCSD_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat
Fix filenames for CCSDR(3)
2020-02-03 17:43:00 +01:00
dinitrogen_CCSDT_aug-cc-pVDZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
dinitrogen_CCSDT_aug-cc-pVQZ.dat
Add code
2020-01-29 17:20:34 +01:00
dinitrogen_CCSDT_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
dinitrogen_CCSDT-3_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
dinitrogen_CCSDTQ_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
dinitrogen_CCSDTQ_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
dinitrogen_CCSDTQP_aug-cc-pVDZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
dinitrogen_CIS(D-infty)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
dinitrogen_CIS(D)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
dinitrogen_exFCI_aug-cc-pVDZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
dinitrogen_exFCI_aug-cc-pVQZ.dat
Add code
2020-01-29 17:20:34 +01:00
dinitrogen_exFCI_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
dinitrogen_exp.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
dinitrogen_STEOM_aug-cc-pVTZ.dat
Fix methods names
2020-02-03 15:07:32 +01:00
dinitrogen_TBE_CBS.dat
Fix CBS filenames
2020-02-03 17:41:37 +01:00
dinitrogen_TBE(FC)_aug-cc-pVTZ.dat
Rename and fix TBE and TBE(FC)
2020-01-29 17:20:34 +01:00
ethylene_ADC(2)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
ethylene_ADC(3)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
ethylene_CC2_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
ethylene_CC3_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
ethylene_CC3_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
ethylene_CC3(FC)_aug-cc-pVDZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
ethylene_CC3(FC)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
ethylene_CC3(FC)_aug-cc-pVTZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
ethylene_CC3(FC)_d-aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
ethylene_CC3(Full)_aug-cc-pV5Z.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
ethylene_CC3(Full)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
ethylene_CC3(Full)_d-aug-cc-pV5Z.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
ethylene_CC3(Full)_d-aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
ethylene_CCSD_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
ethylene_CCSDR(3)_aug-cc-pVTZ.dat
Fix filenames for CCSDR(3)
2020-02-03 17:43:00 +01:00
ethylene_CCSDT_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
ethylene_CCSDT_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
ethylene_CCSDT-3_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
ethylene_CCSDTQ_aug-cc-pVDZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
ethylene_CCSDTQ_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
ethylene_CIS(D-infty)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
ethylene_CIS(D)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
ethylene_exFCI_aug-cc-pVDZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
ethylene_exFCI_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
ethylene_exp.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
ethylene_STEOM_aug-cc-pVTZ.dat
Fix methods names
2020-02-03 15:07:32 +01:00
ethylene_TBE_CBS.dat
Fix CBS filenames
2020-02-03 17:41:37 +01:00
ethylene_TBE(FC)_aug-cc-pVTZ.dat
Rename and fix TBE and TBE(FC)
2020-01-29 17:20:34 +01:00
formaldehyde_ADC(2)_aug-cc-pVTZ.dat
Fix excitation for formaldehyde
2020-01-29 17:20:34 +01:00
formaldehyde_ADC(3)_aug-cc-pVTZ.dat
Fix excitation for formaldehyde
2020-01-29 17:20:34 +01:00
formaldehyde_CC2_aug-cc-pVTZ.dat
Fix excitation for formaldehyde
2020-01-29 17:20:34 +01:00
formaldehyde_CC3_aug-cc-pVDZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
formaldehyde_CC3_aug-cc-pVTZ.dat
Fix excitation for formaldehyde
2020-01-29 17:20:34 +01:00
formaldehyde_CC3(FC)_aug-cc-pVDZ.dat
Fix excitation for formaldehyde
2020-01-29 17:20:34 +01:00
formaldehyde_CC3(FC)_aug-cc-pVQZ.dat
Fix excitation for formaldehyde
2020-01-29 17:20:34 +01:00
formaldehyde_CC3(FC)_aug-cc-pVTZ.dat
Fix excitation for formaldehyde
2020-01-29 17:20:34 +01:00
formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
Fix excitation for formaldehyde
2020-01-29 17:20:34 +01:00
formaldehyde_CC3(Full)_aug-cc-pV5Z.dat
Fix excitation for formaldehyde
2020-01-29 17:20:34 +01:00
formaldehyde_CC3(Full)_aug-cc-pVQZ.dat
Fix excitation for formaldehyde
2020-01-29 17:20:34 +01:00
formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat
Fix excitation for formaldehyde
2020-01-29 17:20:34 +01:00
formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
Fix excitation for formaldehyde
2020-01-29 17:20:34 +01:00
formaldehyde_CCSD_aug-cc-pVTZ.dat
Fix excitation for formaldehyde
2020-01-29 17:20:34 +01:00
formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
Fix filenames for CCSDR(3)
2020-02-03 17:43:00 +01:00
formaldehyde_CCSDT_aug-cc-pVDZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
formaldehyde_CCSDT_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
formaldehyde_CCSDT-3_aug-cc-pVTZ.dat
Fix excitation for formaldehyde
2020-01-29 17:20:34 +01:00
formaldehyde_CCSDTQ_aug-cc-pVDZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
formaldehyde_CCSDTQ_aug-cc-pVTZ.dat
Fix excitation for formaldehyde
2020-01-29 17:20:34 +01:00
formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat
Fix excitation for formaldehyde
2020-01-29 17:20:34 +01:00
formaldehyde_CIS(D)_aug-cc-pVTZ.dat
Fix excitation for formaldehyde
2020-01-29 17:20:34 +01:00
formaldehyde_exFCI_aug-cc-pVDZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
formaldehyde_exFCI_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
formaldehyde_exp.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
formaldehyde_STEOM_aug-cc-pVTZ.dat
Fix methods names
2020-02-03 15:07:32 +01:00
formaldehyde_TBE_CBS.dat
Fix CBS filenames
2020-02-03 17:41:37 +01:00
formaldehyde_TBE(FC)_aug-cc-pVTZ.dat
Fix excitation for formaldehyde
2020-01-29 17:20:34 +01:00
formamide_ADC(2)_aug-cc-pVTZ.dat
Fix excitation for formamide
2020-01-29 17:20:34 +01:00
formamide_ADC(3)_aug-cc-pVTZ.dat
Fix excitation for formamide
2020-01-29 17:20:34 +01:00
formamide_CC2_aug-cc-pVTZ.dat
Fix excitation for formamide
2020-01-29 17:20:34 +01:00
formamide_CC3_aug-cc-pVDZ.dat
Fix excitation for formamide
2020-01-29 17:20:34 +01:00
formamide_CC3_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
formamide_CC3(FC)_aug-cc-pVDZ.dat
Fix excitation for formamide
2020-01-29 17:20:34 +01:00
formamide_CC3(FC)_aug-cc-pVQZ.dat
Fix excitation for formamide
2020-01-29 17:20:34 +01:00
formamide_CC3(FC)_aug-cc-pVTZ.dat
Fix excitation for formamide
2020-01-29 17:20:34 +01:00
formamide_CC3(Full)_aug-cc-pVQZ.dat
Fix excitation for formamide
2020-01-29 17:20:34 +01:00
formamide_CCSD_aug-cc-pVTZ.dat
Fix excitation for formamide
2020-01-29 17:20:34 +01:00
formamide_CCSDR(3)_aug-cc-pVTZ.dat
Fix filenames for CCSDR(3)
2020-02-03 17:43:00 +01:00
formamide_CCSDT_aug-cc-pVDZ.dat
Fix excitation for formamide
2020-01-29 17:20:34 +01:00
formamide_CCSDT_aug-cc-pVTZ.dat
Fix excitation for formamide
2020-01-29 17:20:34 +01:00
formamide_CCSDT-3_aug-cc-pVTZ.dat
Fix excitation for formamide
2020-01-29 17:20:34 +01:00
formamide_CIS(D-infty)_aug-cc-pVTZ.dat
Fix excitation for formamide
2020-01-29 17:20:34 +01:00
formamide_CIS(D)_aug-cc-pVTZ.dat
Fix excitation for formamide
2020-01-29 17:20:34 +01:00
formamide_exFCI_aug-cc-pVDZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
formamide_exFCI_aug-cc-pVTZ.dat
Fix excitation for formamide
2020-01-29 17:20:34 +01:00
formamide_exp.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
formamide_STEOM_aug-cc-pVTZ.dat
Fix methods names
2020-02-03 15:07:32 +01:00
formamide_TBE_CBS.dat
Fix CBS filenames
2020-02-03 17:41:37 +01:00
formamide_TBE(FC)_aug-cc-pVTZ.dat
Fix excitation for formamide
2020-01-29 17:20:34 +01:00
hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
hydrogen_chloride_CC2_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
hydrogen_chloride_CC3_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
hydrogen_chloride_CCSD_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat
Fix filenames for CCSDR(3)
2020-02-03 17:43:00 +01:00
hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
hydrogen_chloride_CIS(D-infty)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
hydrogen_chloride_STEOM_aug-cc-pVTZ.dat
Fix methods names
2020-02-03 15:07:32 +01:00
hydrogen_chloride_TBE_CBS.dat
Fix CBS filenames
2020-02-03 17:41:37 +01:00
hydrogen_chloride_TBE(FC)_aug-cc-pVTZ.dat
Rename and fix TBE and TBE(FC)
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_CC2_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_CC3_aug-cc-pVDZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
hydrogen_sulfide_CC3_aug-cc-pVQZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
hydrogen_sulfide_CC3_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat
Fix filenames for CCSDR(3)
2020-02-03 17:43:00 +01:00
hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat
Add code
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
hydrogen_sulfide_CIS(D-infty)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat
Add code
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_exp.dat
Add geometry for new files
2020-01-29 17:20:34 +01:00
hydrogen_sulfide_STEOM_aug-cc-pVTZ.dat
Fix methods names
2020-02-03 15:07:32 +01:00
hydrogen_sulfide_TBE_CBS.dat
Fix CBS filenames
2020-02-03 17:41:37 +01:00
hydrogen_sulfide_TBE(FC)_aug-cc-pVTZ.dat
Rename and fix TBE and TBE(FC)
2020-01-29 17:20:34 +01:00
ketene_ADC(2)_aug-cc-pVTZ.dat
Fix excitation for ketene
2020-01-29 17:20:34 +01:00
ketene_ADC(3)_aug-cc-pVTZ.dat
Fix excitation for ketene
2020-01-29 17:20:34 +01:00
ketene_CC2_aug-cc-pVTZ.dat
Fix excitation for ketene
2020-01-29 17:20:34 +01:00
ketene_CC3_aug-cc-pVDZ.dat
Fix excitation for ketene
2020-01-29 17:20:34 +01:00
ketene_CC3_aug-cc-pVTZ.dat
Fix excitation for ketene
2020-01-29 17:20:34 +01:00
ketene_CC3(FC)_aug-cc-pVDZ.dat
Fix excitation for ketene
2020-01-29 17:20:34 +01:00
ketene_CC3(FC)_aug-cc-pVQZ.dat
Fix excitation for ketene
2020-01-29 17:20:34 +01:00
ketene_CC3(FC)_aug-cc-pVTZ.dat
Fix excitation for ketene
2020-01-29 17:20:34 +01:00
ketene_CC3(Full)_aug-cc-pVQZ.dat
Fix excitation for ketene
2020-01-29 17:20:34 +01:00
ketene_CC3(Full)_d-aug-cc-pVQZ.dat
Fix excitation for ketene
2020-01-29 17:20:34 +01:00
ketene_CCSD_aug-cc-pVTZ.dat
Fix excitation for ketene
2020-01-29 17:20:34 +01:00
ketene_CCSDR(3)_aug-cc-pVTZ.dat
Fix filenames for CCSDR(3)
2020-02-03 17:43:00 +01:00
ketene_CCSDT_aug-cc-pVDZ.dat
Fix excitation for ketene
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 excitation for ketene
2020-01-29 17:20:34 +01:00
ketene_CIS(D-infty)_aug-cc-pVTZ.dat
Fix excitation for ketene
2020-01-29 17:20:34 +01:00
ketene_CIS(D)_aug-cc-pVTZ.dat
Fix excitation for ketene
2020-01-29 17:20:34 +01:00
ketene_exFCI_aug-cc-pVDZ.dat
Fix excitation for ketene
2020-01-29 17:20:34 +01:00
ketene_exFCI_aug-cc-pVTZ.dat
Fix excitation for ketene
2020-01-29 17:20:34 +01:00
ketene_exp.dat
Add geometry for new files
2020-01-29 17:20:34 +01:00
ketene_STEOM_aug-cc-pVTZ.dat
Fix methods names
2020-02-03 15:07:32 +01:00
ketene_TBE_CBS.dat
Fix CBS filenames
2020-02-03 17:41:37 +01:00
ketene_TBE(FC)_aug-cc-pVTZ.dat
Fix excitation for ketene
2020-01-29 17:20:34 +01:00
methanimine_ADC(2)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
methanimine_ADC(3)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
methanimine_CC2_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
methanimine_CC3_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
methanimine_CC3_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
methanimine_CC3(FC)_aug-cc-pVDZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
methanimine_CC3(FC)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
methanimine_CC3(FC)_aug-cc-pVTZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
methanimine_CC3(FC)_d-aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
methanimine_CC3(Full)_aug-cc-pV5Z.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
methanimine_CC3(Full)_aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
methanimine_CC3(Full)_d-aug-cc-pVQZ.dat
Add code for new CC3 files
2020-01-29 17:20:34 +01:00
methanimine_CCSD_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
methanimine_CCSDR(3)_aug-cc-pVTZ.dat
Fix filenames for CCSDR(3)
2020-02-03 17:43:00 +01:00
methanimine_CCSDT_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
methanimine_CCSDT_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
methanimine_CCSDT-3_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
methanimine_CCSDTQ_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
methanimine_CCSDTQ_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
methanimine_CIS(D-infty)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
methanimine_CIS(D)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
methanimine_exFCI_aug-cc-pVDZ.dat
Add code
2020-01-29 17:20:34 +01:00
methanimine_exFCI_aug-cc-pVTZ.dat
Add code
2020-01-29 17:20:34 +01:00
methanimine_STEOM_aug-cc-pVTZ.dat
Fix methods names
2020-02-03 15:07:32 +01:00
methanimine_TBE_CBS.dat
Fix CBS filenames
2020-02-03 17:41:37 +01:00
methanimine_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 excitation for nitrosomethane
2020-01-29 17:20:34 +01:00
nitrosomethane_ADC(3)_aug-cc-pVTZ.dat
Fix excitation for nitrosomethane
2020-01-29 17:20:34 +01:00
nitrosomethane_CC2_aug-cc-pVTZ.dat
Fix excitation for nitrosomethane
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
Fix excitation for nitrosomethane
2020-01-29 17:20:34 +01:00
nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
Fix excitation for nitrosomethane
2020-01-29 17:20:34 +01:00
nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
Fix excitation for nitrosomethane
2020-01-29 17:20:34 +01:00
nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
Fix excitation for nitrosomethane
2020-01-29 17:20:34 +01:00
nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat
Fix excitation for nitrosomethane
2020-01-29 17:20:34 +01:00
nitrosomethane_CCSD_aug-cc-pVTZ.dat
Fix excitation for nitrosomethane
2020-01-29 17:20:34 +01:00
nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat
Fix filenames for CCSDR(3)
2020-02-03 17:43:00 +01:00
nitrosomethane_CCSDT_aug-cc-pVDZ.dat
Fix excitation for nitrosomethane
2020-01-29 17:20:34 +01:00
nitrosomethane_CCSDT_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat
Fix excitation for nitrosomethane
2020-01-29 17:20:34 +01:00
nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat
Fix excitation for nitrosomethane
2020-01-29 17:20:34 +01:00
nitrosomethane_CIS(D)_aug-cc-pVTZ.dat
Fix excitation for nitrosomethane
2020-01-29 17:20:34 +01:00
nitrosomethane_exFCI_aug-cc-pVDZ.dat
Fix excitation for nitrosomethane
2020-01-29 17:20:34 +01:00
nitrosomethane_exFCI_aug-cc-pVTZ.dat
Fix excitation for nitrosomethane
2020-01-29 17:20:34 +01:00
nitrosomethane_exp.dat
Add geometry for new files
2020-01-29 17:20:34 +01:00
nitrosomethane_STEOM_aug-cc-pVTZ.dat
Fix methods names
2020-02-03 15:07:32 +01:00
nitrosomethane_TBE_CBS.dat
Fix CBS filenames
2020-02-03 17:41:37 +01:00
nitrosomethane_TBE(FC).dat
Fix excitation for nitrosomethane
2020-01-29 17:20:34 +01:00
streptocyanine_ADC(2)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
streptocyanine_ADC(3)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
streptocyanine_CC2_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
streptocyanine_CC3_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
streptocyanine_CCSD_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
streptocyanine_CCSDR(3)_aug-cc-pVTZ.dat
Fix filenames for CCSDR(3)
2020-02-03 17:43:00 +01:00
streptocyanine_CCSDT_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
streptocyanine_CCSDT-3_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
streptocyanine_CIS(D-infty)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
streptocyanine_CIS(D)_aug-cc-pVTZ.dat
Fix missing code
2020-01-29 17:20:34 +01:00
streptocyanine_STEOM_aug-cc-pVTZ.dat
Fix methods names
2020-02-03 15:07:32 +01:00
streptocyanine-c1_TBE_CBS.dat
Fix CBS filenames
2020-02-03 17:41:37 +01:00
streptocyanine-c1_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
Fix transition for thioformaldehyde
2020-01-29 17:20:34 +01:00
thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
Fix transition for thioformaldehyde
2020-01-29 17:20:34 +01:00
thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat
Fix transition for thioformaldehyde
2020-01-29 17:20:34 +01:00
thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
Fix transition for thioformaldehyde
2020-01-29 17:20:34 +01:00
thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
Fix transition for thioformaldehyde
2020-01-29 17:20:34 +01:00
thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat
Fix transition for thioformaldehyde
2020-01-29 17:20:34 +01:00
thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat
Fix transition for thioformaldehyde
2020-01-29 17:20:34 +01:00
thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
Fix transition for thioformaldehyde
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_CCSDR(3)_aug-cc-pVTZ.dat
Fix filenames for CCSDR(3)
2020-02-03 17:43:00 +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
Fix transition for thioformaldehyde
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
Fix transition for thioformaldehyde
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
Fix transition for thioformaldehyde
2020-01-29 17:20:34 +01:00
thioformaldehyde_exFCI_aug-cc-pVTZ.dat
Fix transition for thioformaldehyde
2020-01-29 17:20:34 +01:00
thioformaldehyde_exp.dat
Fix transition for thioformaldehyde
2020-01-29 17:20:34 +01:00
thioformaldehyde_STEOM_aug-cc-pVTZ.dat
Fix methods names
2020-02-03 15:07:32 +01:00
thioformaldehyde_TBE_CBS.dat
Fix CBS filenames
2020-02-03 17:41:37 +01:00
thioformaldehyde_TBE(FC).dat
Fix transition for thioformaldehyde
2020-01-29 17:20:34 +01:00
water_CC3_aug-cc-pVDZ.dat
Fix transition for water
2020-01-29 17:20:34 +01:00
water_CC3_aug-cc-pVQZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
water_CC3_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
water_CC3(FC)_aug-cc-pVDZ.dat
Fix transition for water
2020-01-29 17:20:34 +01:00
water_CC3(FC)_aug-cc-pVQZ.dat
Fix transition for water
2020-01-29 17:20:34 +01:00
water_CC3(FC)_aug-cc-pVTZ.dat
Fix transition for water
2020-01-29 17:20:34 +01:00
water_CC3(FC)_d-aug-cc-pVQZ.dat
Fix transition for water
2020-01-29 17:20:34 +01:00
water_CC3(FC)_d-aug-cc-pVTZ.dat
Fix transition for water
2020-01-29 17:20:34 +01:00
water_CC3(FC)_t-aug-cc-pVQZ.dat
Fix transition for water
2020-01-29 17:20:34 +01:00
water_CC3(Full)_aug-cc-pV5Z.dat
Fix transition for water
2020-01-29 17:20:34 +01:00
water_CC3(Full)_aug-cc-pVQZ.dat
Fix transition for water
2020-01-29 17:20:34 +01:00
water_CC3(Full)_d-aug-cc-pV5Z.dat
Fix transition for water
2020-01-29 17:20:34 +01:00
water_CC3(Full)_d-aug-cc-pVQZ.dat
Fix transition for water
2020-01-29 17:20:34 +01:00
water_CC3(Full)_t-aug-cc-pVQZ.dat
Fix transition for water
2020-01-29 17:20:34 +01:00
water_CCSDT_aug-cc-pVDZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
water_CCSDT_aug-cc-pVQZ.dat
Fix transition for water
2020-01-29 17:20:34 +01:00
water_CCSDT_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
water_CCSDTQ_aug-cc-pVDZ.dat
Fix transition for water
2020-01-29 17:20:34 +01:00
water_CCSDTQ_aug-cc-pVTZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
water_CCSDTQP_aug-cc-pVDZ.dat
Fix transition for water
2020-01-29 17:20:34 +01:00
water_exFCI_aug-cc-pVDZ.dat
Fix transition for water
2020-01-29 17:20:34 +01:00
water_exFCI_aug-cc-pVQZ.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00
water_exFCI_aug-cc-pVTZ.dat
Fix transition for water
2020-01-29 17:20:34 +01:00
water_exp.dat
Fix significative figures in datafiles
2020-02-03 13:26:26 +01:00