| .. |
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acetaldehyde_ADC(2)_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_ADC(3)_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CC2_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CC3_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CC3_aug-cc-pVTZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CC(3)_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CCSD_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CCSDT_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CCSDT_aug-cc-pVTZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_CIS(D)_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_exFCI_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_exFCI_aug-cc-pVTZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_exp.dat
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Add geometry for new files
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_STEOM_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_TBE_cbs.dat
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Rename and fix TBE and TBE(FC)
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2020-01-29 17:20:34 +01:00 |
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acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat
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Rename and fix TBE and TBE(FC)
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2020-01-29 17:20:34 +01:00 |
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acetylene_ADC(2)_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetylene_ADC(3)_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC2_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3_aug-cc-pVTZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3(FC)_aug-cc-pVDZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3(FC)_aug-cc-pVQZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3(FC)_aug-cc-pVTZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3(FC)_d-aug-cc-pVQZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3(Full)_aug-cc-pV5Z.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3(Full)_aug-cc-pVQZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3(Full)_d-aug-cc-pV5Z.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC3(Full)_d-aug-cc-pVQZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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acetylene_CC(3)_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CCSD_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CCSDT_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CCSDT_aug-cc-pVTZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CCSDT-3_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CCSDTQ_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CCSDTQ_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CIS(D-infty)_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetylene_CIS(D)_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetylene_exFCI_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetylene_exFCI_aug-cc-pVTZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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acetylene_exp.dat
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Add geometry for new files
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2020-01-29 17:20:34 +01:00 |
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acetylene_STEOM_aug-cc-pVTZ.dat
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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acetylene_TBE_cbs.dat
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Rename and fix TBE and TBE(FC)
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2020-01-29 17:20:34 +01:00 |
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acetylene_TBE(FC)_aug-cc-pVTZ.dat
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Rename and fix TBE and TBE(FC)
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2020-01-29 17:20:34 +01:00 |
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ammonia_ADC(2)_aug-cc-pVTZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_ADC(3)_aug-cc-pVTZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC2_aug-cc-pVTZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3_aug-cc-pVDZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3_aug-cc-pVQZ.dat
|
Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3_aug-cc-pVTZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(FC)_aug-cc-pVDZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(FC)_aug-cc-pVQZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(FC)_aug-cc-pVTZ.dat
|
Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(FC)_d-aug-cc-pVQZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(FC)_d-aug-cc-pVTZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(FC)_t-aug-cc-pVQZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(Full)_aug-cc-pV5Z.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(Full)_aug-cc-pVQZ.dat
|
Fix excited state for ammonia
|
2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(Full)_d-aug-cc-pV5Z.dat
|
Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC3(Full)_t-aug-cc-pVQZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CC(3)_aug-cc-pVTZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CCSD_aug-cc-pVTZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CCSDT_aug-cc-pVDZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CCSDT_aug-cc-pVQZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CCSDT_aug-cc-pVTZ.dat
|
Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CCSDT-3_aug-cc-pVTZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CCSDTQ_aug-cc-pVDZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CCSDTQ_aug-cc-pVTZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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ammonia_CCSDTQP_aug-cc-pVDZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CIS(D-infty)_aug-cc-pVTZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_CIS(D)_aug-cc-pVTZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_exFCI_aug-cc-pVDZ.dat
|
Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_exFCI_aug-cc-pVQZ.dat
|
Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_exFCI_aug-cc-pVTZ.dat
|
Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_exp.dat
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_STEOM_aug-cc-pVTZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_TBE_cbs.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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ammonia_TBE(FC)_aug-cc-pVTZ.dat
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CC3_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CC3_aug-cc-pVQZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CC3_aug-cc-pVTZ.dat
|
Add code
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat
|
Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat
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Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat
|
Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat
|
Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CCSDT_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CCSDT_aug-cc-pVQZ.dat
|
Add code
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2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CCSDT_aug-cc-pVTZ.dat
|
Add code
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat
|
Add code
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2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat
|
Add code
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2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_exFCI_aug-cc-pVDZ.dat
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Add code
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2020-01-29 17:20:34 +01:00 |
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carbon_monoxide_exFCI_aug-cc-pVQZ.dat
|
Add code
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2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_exFCI_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxide_exp.dat
|
Add geometry for new files
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2020-01-29 17:20:34 +01:00 |
|
carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat
|
Fix missing code
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2020-01-29 17:20:34 +01:00 |
|
carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat
|
Fix missing code
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2020-01-29 17:20:34 +01:00 |
|
carbon_monoxyde_CC2_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxyde_CC3_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxyde_CC(3)_aug-cc-pVTZ.dat
|
Fix missing code
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2020-01-29 17:20:34 +01:00 |
|
carbon_monoxyde_CCSD_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxyde_CIS(D-infty)_aug-cc-pVTZ.dat
|
Fix missing code
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2020-01-29 17:20:34 +01:00 |
|
carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxyde_STEOM_aug-cc-pVTZ.dat
|
Fix missing code
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2020-01-29 17:20:34 +01:00 |
|
carbon_monoxyde_TBE_cbs.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat
|
Rename and fix TBE and TBE(FC)
|
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
|
Add code
|
2020-01-29 17:20:34 +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_CC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
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_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
|
Add geometry for new files
|
2020-01-29 17:20:34 +01:00 |
|
cyclopropene_STEOM_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
cyclopropene_TBE_cbs.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +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 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
|
Fix transition for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CC3_aug-cc-pVTZ.dat
|
Fix transition for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CC3(FC)_aug-cc-pVDZ.dat
|
Fix transition for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CC3(FC)_aug-cc-pVQZ.dat
|
Fix transition for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CC3(FC)_aug-cc-pVTZ.dat
|
Fix transition for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CC3(Full)_aug-cc-pVQZ.dat
|
Fix transition for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat
|
Fix transition for diazomethane
|
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
|
Fix transition for diazomethane
|
2020-01-29 17:20:34 +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 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
|
Fix transition for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_exFCI_aug-cc-pVTZ.dat
|
Fix transition for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_exp.dat
|
Fix transition for diazomethane
|
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
|
Fix transition for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
diazomethane_TBE(FC)_aug-cc-pVTZ.dat
|
Fix transition 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
|
Add code
|
2020-01-29 17:20:34 +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_CC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
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_CCSDT_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CCSDT_aug-cc-pVQZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CCSDT_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +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
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_CCSDTQP_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +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
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_exFCI_aug-cc-pVQZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_exFCI_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_exp.dat
|
Add geometry for new files
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_STEOM_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
dinitrogen_TBE_cbs.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +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_CC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
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_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
|
Add code
|
2020-01-29 17:20:34 +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
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_exFCI_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_exp.dat
|
Add geometry for new files
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_STEOM_aug-cc-pVTZ.dat
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
ethylene_TBE_cbs.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +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 excitation for formaldehyde
|
2020-01-29 17:20:34 +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_CC(3)_aug-cc-pVTZ.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_CCSDT_aug-cc-pVDZ.dat
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_CCSDT_aug-cc-pVTZ.dat
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +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 excitation for formaldehyde
|
2020-01-29 17:20:34 +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 excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_exFCI_aug-cc-pVTZ.dat
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_exp.dat
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_STEOM_aug-cc-pVTZ.dat
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
formaldehyde_TBE_cbs.dat
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +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 excitation for formamide
|
2020-01-29 17:20:34 +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_CC(3)_aug-cc-pVTZ.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_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 excitation for formamide
|
2020-01-29 17:20:34 +01:00 |
|
formamide_exFCI_aug-cc-pVTZ.dat
|
Fix excitation for formamide
|
2020-01-29 17:20:34 +01:00 |
|
formamide_exp.dat
|
Fix excitation for formamide
|
2020-01-29 17:20:34 +01:00 |
|
formamide_STEOM_aug-cc-pVTZ.dat
|
Set unsafe for the 2 first A' of formamide
|
2020-01-29 17:20:34 +01:00 |
|
formamide_TBE_cbs.dat
|
Fix excitation for formamide
|
2020-01-29 17:20:34 +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_CC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
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_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 missing code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_chloride_TBE_cbs.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +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
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_CC3_aug-cc-pVQZ.dat
|
Add code
|
2020-01-29 17:20:34 +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_CC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
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_CCSDT_aug-cc-pVDZ.dat
|
Add code
|
2020-01-29 17:20:34 +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
|
Add code
|
2020-01-29 17:20:34 +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
|
Add code
|
2020-01-29 17:20:34 +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
|
Add code
|
2020-01-29 17:20:34 +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 missing code
|
2020-01-29 17:20:34 +01:00 |
|
hydrogen_sulfide_TBE_cbs.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +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 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
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
ketene_CC3_aug-cc-pVTZ.dat
|
Add code
|
2020-01-29 17:20:34 +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
|
Add code
|
2020-01-29 17:20:34 +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
|
Add code
|
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 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)_aug-cc-pVTZ.dat
|
Rename and fix TBE and TBE(FC)
|
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_CC(3)_aug-cc-pVTZ.dat
|
Fix missing code
|
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_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 missing code
|
2020-01-29 17:20:34 +01:00 |
|
methanimine_TBE_cbs.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +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 missing code
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_ADC(3)_aug-cc-pVTZ.dat
|
Set unsafe for n,n->π*,π*
|
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
|
Set unsafe for n,n->π*,π*
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CC3_aug-cc-pVTZ.dat
|
Set unsafe for n,n->π*,π*
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
|
Set unsafe for n,n->π*,π*
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
|
Set unsafe for n,n->π*,π*
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
|
Set unsafe for n,n->π*,π*
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat
|
Set unsafe for n,n->π*,π*
|
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
|
Set unsafe for n,n->π*,π*
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CCSDT_aug-cc-pVTZ.dat
|
Set unsafe for n,n->π*,π*
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat
|
Set unsafe for n,n->π*,π*
|
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
|
Set unsafe for n,n->π*,π*
|
2020-01-29 17:20:34 +01:00 |
|
nitrosomethane_exFCI_aug-cc-pVTZ.dat
|
Set unsafe for n,n->π*,π*
|
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 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 |
|
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_CC(3)_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_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 missing code
|
2020-01-29 17:20:34 +01:00 |
|
streptocyanine-c1_TBE_cbs.dat
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +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 transition for thioformaldehyde
|
2020-01-29 17:20:34 +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_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 transition for thioformaldehyde
|
2020-01-29 17:20:34 +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 missing code
|
2020-01-29 17:20:34 +01:00 |
|
thioformaldehyde_TBE_cbs.dat
|
Fix transition for thioformaldehyde
|
2020-01-29 17:20:34 +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 transition for water
|
2020-01-29 17:20:34 +01:00 |
|
water_CC3_aug-cc-pVTZ.dat
|
Fix transition for water
|
2020-01-29 17:20:34 +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 transition for water
|
2020-01-29 17:20:34 +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 transition for water
|
2020-01-29 17:20:34 +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 transition for water
|
2020-01-29 17:20:34 +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 transition for water
|
2020-01-29 17:20:34 +01:00 |
|
water_exFCI_aug-cc-pVTZ.dat
|
Fix transition for water
|
2020-01-29 17:20:34 +01:00 |
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water_exp.dat
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Fix transition for water
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2020-01-29 17:20:34 +01:00 |
