From fcf71efa1e6ac7e8be56d34d804daf3c85d91637 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 10 Mar 2020 18:31:13 +0100 Subject: [PATCH] Regenerate QUEST#1 --- .../abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat | 4 +-- .../abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat | 4 +-- .../data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat | 4 +-- .../abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 4 +-- .../abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 4 +-- .../abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 4 +-- .../acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat | 4 +-- ...TZ .dat => acetaldehyde_CC3_6-31+G(d).dat} | 12 ++++----- .../data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat | 4 +-- .../data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat | 4 +-- .../abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../data/abs/acetaldehyde_CCSDT_6-31+G(d).dat | 12 +++++++++ .../abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat | 4 +-- .../abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat | 4 +-- .../abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat | 4 +-- .../abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat | 4 +-- .../abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat | 4 +-- .../acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat | 4 +-- .../abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat | 8 +++--- static/data/abs/acetaldehyde_TBE_CBS.dat | 4 +-- .../abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat | 4 +-- .../abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat | 4 +-- static/data/abs/acetaldehyde_exp.dat | 4 +-- static/data/abs/acetylene_CC3_6-31+G(d).dat | 15 +++++++++++ static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat | 10 +++---- .../data/abs/acetylene_CCSDTQ_6-31+G(d).dat | 14 ++++++++++ static/data/abs/acetylene_CCSDT_6-31+G(d).dat | 15 +++++++++++ .../data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat | 9 ++++--- static/data/abs/ammonia_CC3_6-31+G(d).dat | 15 +++++++++++ static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat | 10 +++---- static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat | 15 +++++++++++ .../data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat | 8 +++--- static/data/abs/ammonia_CCSDT_6-31+G(d).dat | 15 +++++++++++ static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat | 10 +++---- .../carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- .../carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat | 2 +- .../carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat | 2 +- .../carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat | 2 +- ...arbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- ...arbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- ...arbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat | 2 +- .../abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat | 14 +++++----- .../carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat | 12 ++++----- .../abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat | 12 ++++----- .../carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxide_TBE_CBS.dat | 2 +- .../abs/carbon_monoxyde_CC3_6-31+G(d).dat | 21 +++++++++++++++ .../abs/carbon_monoxyde_CCSDTQ_6-31+G(d).dat | 20 ++++++++++++++ .../abs/carbon_monoxyde_CCSDT_6-31+G(d).dat | 20 ++++++++++++++ .../carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat | 21 +++++++++++++++ static/data/abs/carbon_monoxyde_TBE_CBS.dat | 21 +++++++++++++++ .../abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat | 4 +-- .../abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat | 4 +-- .../data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat | 4 +-- .../data/abs/cyclopropene_CC3_6-31+G(d).dat | 14 ++++++++++ .../data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat | 8 +++--- .../abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../data/abs/cyclopropene_CCSDT_6-31+G(d).dat | 14 ++++++++++ .../abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat | 6 +++-- .../abs/cyclopropene_CCSD_aug-cc-pVTZ.dat | 4 +-- .../abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat | 4 +-- .../abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat | 4 +-- .../cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../abs/cyclopropene_TBE(FC)_aug-cc-pVTZ.dat | 4 +-- static/data/abs/cyclopropene_TBE_CBS.dat | 4 +-- .../data/abs/diazomethane_CC3_6-31+G(d).dat | 17 ++++++++++++ .../data/abs/diazomethane_CC3_aug-cc-pVTZ.dat | 14 +++++----- .../data/abs/diazomethane_CCSDT_6-31+G(d).dat | 17 ++++++++++++ .../abs/diazomethane_CCSDT_aug-cc-pVTZ.dat | 13 +++++----- .../abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazomethane_TBE_CBS.dat | 2 +- .../abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat | 4 +-- .../abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat | 4 +-- .../abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat | 4 +-- .../abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat | 4 +-- .../abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat | 4 +-- .../abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat | 4 +-- .../abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat | 4 +-- .../dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat | 4 +-- .../dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat | 4 +-- .../dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat | 4 +-- static/data/abs/dinitrogen_CC3_6-31+G(d).dat | 21 +++++++++++++++ .../data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat | 14 +++++----- .../data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat | 21 +++++++++++++++ .../abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat | 13 +++++----- .../data/abs/dinitrogen_CCSDT_6-31+G(d).dat | 21 +++++++++++++++ .../data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat | 14 +++++----- .../abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat | 4 +-- static/data/abs/dinitrogen_TBE_CBS.dat | 4 +-- static/data/abs/ethylene_CC3_6-31+G(d).dat | 16 ++++++++++++ static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat | 12 ++++----- static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat | 16 ++++++++++++ .../data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/ethylene_CCSDT_6-31+G(d).dat | 16 ++++++++++++ .../data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat | 12 ++++----- .../data/abs/ethylene_exFCI_aug-cc-pVTZ.dat | 5 +++- .../abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat | 2 +- .../data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat | 2 +- .../data/abs/formaldehyde_CC3_6-31+G(d).dat | 23 ++++++++++++++++ .../data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat | 26 +++++++++---------- .../abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../abs/formaldehyde_CCSDTQ_6-31+G(d).dat | 23 ++++++++++++++++ .../abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat | 2 +- .../data/abs/formaldehyde_CCSDT_6-31+G(d).dat | 23 ++++++++++++++++ .../abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat | 26 +++++++++---------- .../abs/formaldehyde_CCSD_aug-cc-pVTZ.dat | 2 +- .../abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- .../formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_TBE_CBS.dat | 2 +- .../data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat | 12 ++++----- .../data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat | 12 ++++----- static/data/abs/formamide_CC2_aug-cc-pVTZ.dat | 12 ++++----- .../abs/formamide_CC3(FC)_aug-cc-pVDZ.dat | 12 ++++----- .../abs/formamide_CC3(FC)_aug-cc-pVQZ.dat | 12 ++++----- .../abs/formamide_CC3(FC)_aug-cc-pVTZ.dat | 12 ++++----- .../abs/formamide_CC3(Full)_aug-cc-pVQZ.dat | 12 ++++----- static/data/abs/formamide_CC3_6-31+G(d).dat | 13 ++++++++++ static/data/abs/formamide_CC3_aug-cc-pVDZ.dat | 12 ++++----- static/data/abs/formamide_CC3_aug-cc-pVTZ.dat | 12 ++++----- .../abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat | 8 +++--- .../abs/formamide_CCSDT-3_aug-cc-pVTZ.dat | 8 +++--- static/data/abs/formamide_CCSDT_6-31+G(d).dat | 13 ++++++++++ .../data/abs/formamide_CCSDT_aug-cc-pVDZ.dat | 12 ++++----- .../data/abs/formamide_CCSDT_aug-cc-pVTZ.dat | 6 ++--- .../data/abs/formamide_CCSD_aug-cc-pVTZ.dat | 12 ++++----- .../data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat | 12 ++++----- .../abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat | 12 ++++----- .../abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat | 8 +++--- .../abs/formamide_TBE(FC)_aug-cc-pVTZ.dat | 12 ++++----- static/data/abs/formamide_TBE_CBS.dat | 12 ++++----- .../data/abs/formamide_exFCI_aug-cc-pVDZ.dat | 10 +++---- .../data/abs/formamide_exFCI_aug-cc-pVTZ.dat | 8 +++--- static/data/abs/formamide_exp.dat | 12 ++++----- .../abs/hydrogen_chloride_CC3_6-31+G(d).dat | 11 ++++++++ .../abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat | 11 ++++++++ .../abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat | 11 ++++++++ .../hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat | 11 ++++++++ .../hydrogen_chloride_CCSDTQ_6-31+G(d).dat | 11 ++++++++ .../hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat | 11 ++++++++ .../abs/hydrogen_chloride_CCSDT_6-31+G(d).dat | 11 ++++++++ .../hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat | 11 ++++++++ .../hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat | 11 ++++++++ .../hydrogen_chloride_exFCI_aug-cc-pVDZ.dat | 11 ++++++++ .../hydrogen_chloride_exFCI_aug-cc-pVQZ.dat | 11 ++++++++ .../hydrogen_chloride_exFCI_aug-cc-pVTZ.dat | 11 ++++++++ .../abs/hydrogen_sulfide_CC3_6-31+G(d).dat | 14 ++++++++++ .../abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat | 2 +- .../abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat | 8 +++--- .../hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat | 2 +- .../abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat | 14 ++++++++++ .../hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat | 2 +- .../hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat | 8 +++--- .../abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat | 14 ++++++++++ .../hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat | 2 +- .../hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat | 8 +++--- .../hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CC2_aug-cc-pVTZ.dat | 2 +- .../data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/ketene_CC3_6-31+G(d).dat | 17 ++++++++++++ static/data/abs/ketene_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/ketene_CC3_aug-cc-pVTZ.dat | 14 +++++----- static/data/abs/ketene_CCSDT_6-31+G(d).dat | 17 ++++++++++++ static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat | 14 +++++----- static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- .../abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_TBE_CBS.dat | 2 +- static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_exp.dat | 2 +- .../abs/methanimine_ADC(2)_aug-cc-pVTZ.dat | 4 +-- .../abs/methanimine_ADC(3)_aug-cc-pVTZ.dat | 4 +-- .../data/abs/methanimine_CC2_aug-cc-pVTZ.dat | 4 +-- .../abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat | 4 +-- .../abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat | 4 +-- .../abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat | 4 +-- .../abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat | 4 +-- .../abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat | 4 +-- .../abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat | 4 +-- .../methanimine_CC3(Full)_d-aug-cc-pVQZ.dat | 4 +-- static/data/abs/methanimine_CC3_6-31+G(d).dat | 12 +++++++++ .../data/abs/methanimine_CC3_aug-cc-pVDZ.dat | 4 +-- .../data/abs/methanimine_CC3_aug-cc-pVTZ.dat | 4 +-- .../abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../data/abs/methanimine_CCSDTQ_6-31+G(d).dat | 12 +++++++++ .../abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat | 4 +-- .../abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat | 4 +-- .../data/abs/methanimine_CCSDT_6-31+G(d).dat | 12 +++++++++ .../abs/methanimine_CCSDT_aug-cc-pVDZ.dat | 4 +-- .../abs/methanimine_CCSDT_aug-cc-pVTZ.dat | 4 +-- .../data/abs/methanimine_CCSD_aug-cc-pVTZ.dat | 4 +-- .../abs/methanimine_CIS(D)_aug-cc-pVTZ.dat | 4 +-- .../abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat | 4 +-- .../methanimine_STEOM-CCSD_aug-cc-pVTZ.dat | 4 +-- .../abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat | 4 +-- static/data/abs/methanimine_TBE_CBS.dat | 4 +-- .../abs/methanimine_exFCI_aug-cc-pVDZ.dat | 4 +-- .../abs/methanimine_exFCI_aug-cc-pVTZ.dat | 4 +-- .../abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat | 8 +++--- .../abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat | 10 +++---- .../abs/nitrosomethane_CC2_aug-cc-pVTZ.dat | 8 +++--- .../nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat | 10 +++---- .../nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat | 10 +++---- .../nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat | 10 +++---- .../nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat | 10 +++---- .../data/abs/nitrosomethane_CC3_6-31+G(d).dat | 14 ++++++++++ .../abs/nitrosomethane_CC3_aug-cc-pVDZ.dat | 10 +++---- .../abs/nitrosomethane_CC3_aug-cc-pVTZ.dat | 10 +++---- .../nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat | 4 +-- .../nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat | 6 ++--- .../abs/nitrosomethane_CCSDT_6-31+G(d).dat | 14 ++++++++++ .../abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat | 10 +++---- .../abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat | 8 +++--- .../abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat | 8 +++--- .../abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat | 8 +++--- .../nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat | 8 +++--- .../nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat | 8 +++--- .../nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat | 10 +++---- static/data/abs/nitrosomethane_TBE_CBS.dat | 10 +++---- .../abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat | 10 +++---- .../abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat | 10 +++---- static/data/abs/nitrosomethane_exp.dat | 2 +- .../streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat | 12 +++++++++ .../streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat | 12 +++++++++ .../streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat | 12 +++++++++ ...treptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat | 12 +++++++++ .../abs/streptocyanine-c1_CC3_6-31+G(d).dat | 12 +++++++++ .../abs/streptocyanine-c1_CCSDT_6-31+G(d).dat | 12 +++++++++ .../abs/thioformaldehyde_CC3_6-31+G(d).dat | 16 ++++++++++++ .../abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat | 12 ++++----- .../abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat | 16 ++++++++++++ .../abs/thioformaldehyde_CCSDT_6-31+G(d).dat | 16 ++++++++++++ .../thioformaldehyde_CCSDT_aug-cc-pVTZ.dat | 12 ++++----- static/data/abs/water_CC3_6-31+G(d).dat | 16 ++++++++++++ static/data/abs/water_CC3_aug-cc-pVTZ.dat | 12 ++++----- static/data/abs/water_CCSDTQ_6-31+G(d).dat | 16 ++++++++++++ static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat | 12 ++++----- static/data/abs/water_CCSDT_6-31+G(d).dat | 16 ++++++++++++ static/data/abs/water_CCSDT_aug-cc-pVTZ.dat | 12 ++++----- static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat | 12 ++++----- static/data/fluo/acetylene_CC3_6-31+G(d).dat | 12 +++++++++ .../data/fluo/acetylene_CC3_aug-cc-pVTZ.dat | 4 +-- .../data/fluo/acetylene_CCSDTQ_6-31+G(d).dat | 12 +++++++++ .../data/fluo/acetylene_CCSDT_6-31+G(d).dat | 12 +++++++++ .../data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat | 4 +-- .../fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat | 2 +- .../fluo/diazomethane_CC2_aug-cc-pVTZ.dat | 2 +- .../fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../diazomethane_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- .../data/fluo/diazomethane_CC3_6-31+G(d).dat | 11 ++++++++ .../fluo/diazomethane_CC3_aug-cc-pVDZ.dat | 2 +- .../fluo/diazomethane_CC3_aug-cc-pVTZ.dat | 2 +- .../diazomethane_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../fluo/diazomethane_CCSDT_6-31+G(d).dat | 11 ++++++++ .../fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat | 2 +- .../fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat | 2 +- .../fluo/diazomethane_CCSD_aug-cc-pVTZ.dat | 2 +- .../fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- .../diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_TBE_CBS.dat | 2 +- .../fluo/diazomethane_exFCI_aug-cc-pVDZ.dat | 2 +- .../fluo/diazomethane_exFCI_aug-cc-pVTZ.dat | 2 +- .../data/fluo/formaldehyde_CC3_6-31+G(d).dat | 11 ++++++++ .../fluo/formaldehyde_CC3_aug-cc-pVTZ.dat | 2 +- .../fluo/formaldehyde_CCSDTQ_6-31+G(d).dat | 11 ++++++++ .../fluo/formaldehyde_CCSDT_6-31+G(d).dat | 11 ++++++++ .../fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat | 2 +- .../fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat | 4 +-- .../data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat | 2 +- .../data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/ketene_CC3_6-31+G(d).dat | 11 ++++++++ static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat | 2 +- static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat | 2 +- .../data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CCSDT_6-31+G(d).dat | 11 ++++++++ static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat | 2 +- .../data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat | 6 ++--- .../fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_TBE_CBS.dat | 2 +- static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat | 2 +- .../nitrosomethane_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../nitrosomethane_ADC(3)_aug-cc-pVTZ.dat | 2 +- .../fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat | 2 +- .../nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../fluo/nitrosomethane_CC3_6-31+G(d).dat | 11 ++++++++ .../fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat | 2 +- .../fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat | 2 +- .../nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../fluo/nitrosomethane_CCSDT_6-31+G(d).dat | 11 ++++++++ .../fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat | 2 +- .../fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat | 2 +- .../fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat | 2 +- .../nitrosomethane_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- .../nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/nitrosomethane_TBE_CBS.dat | 2 +- .../fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat | 2 +- .../fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat | 2 +- .../thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat | 2 +- .../fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat | 2 +- .../thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 2 +- ...thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- ...thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat | 2 +- ...thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat | 2 +- ...ioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- .../fluo/thioformaldehyde_CC3_6-31+G(d).dat | 11 ++++++++ .../fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat | 2 +- .../fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat | 2 +- .../thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../thioformaldehyde_CCSDTQ_6-31+G(d).dat | 11 ++++++++ .../thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat | 2 +- .../thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat | 2 +- .../fluo/thioformaldehyde_CCSDT_6-31+G(d).dat | 11 ++++++++ .../thioformaldehyde_CCSDT_aug-cc-pVDZ.dat | 2 +- .../thioformaldehyde_CCSDT_aug-cc-pVTZ.dat | 2 +- .../thioformaldehyde_CCSD_aug-cc-pVTZ.dat | 2 +- .../thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- ...hioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/thioformaldehyde_TBE_CBS.dat | 2 +- .../thioformaldehyde_exFCI_aug-cc-pVDZ.dat | 2 +- .../thioformaldehyde_exFCI_aug-cc-pVTZ.dat | 2 +- 371 files changed, 1781 insertions(+), 691 deletions(-) rename static/data/abs/{acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat => acetaldehyde_CC3_6-31+G(d).dat} (52%) create mode 100644 static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/acetylene_CC3_6-31+G(d).dat create mode 100644 static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat create mode 100644 static/data/abs/acetylene_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/ammonia_CC3_6-31+G(d).dat create mode 100644 static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat create mode 100644 static/data/abs/ammonia_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/carbon_monoxyde_CC3_6-31+G(d).dat create mode 100644 static/data/abs/carbon_monoxyde_CCSDTQ_6-31+G(d).dat create mode 100644 static/data/abs/carbon_monoxyde_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/carbon_monoxyde_TBE_CBS.dat create mode 100644 static/data/abs/cyclopropene_CC3_6-31+G(d).dat create mode 100644 static/data/abs/cyclopropene_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/diazomethane_CC3_6-31+G(d).dat create mode 100644 static/data/abs/diazomethane_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/dinitrogen_CC3_6-31+G(d).dat create mode 100644 static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat create mode 100644 static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/ethylene_CC3_6-31+G(d).dat create mode 100644 static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat create mode 100644 static/data/abs/ethylene_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/formaldehyde_CC3_6-31+G(d).dat create mode 100644 static/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat create mode 100644 static/data/abs/formaldehyde_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/formamide_CC3_6-31+G(d).dat create mode 100644 static/data/abs/formamide_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat create mode 100644 static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat create mode 100644 static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat create mode 100644 static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat create mode 100644 static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat create mode 100644 static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat create mode 100644 static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat create mode 100644 static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat create mode 100644 static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat create mode 100644 static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat create mode 100644 static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat create mode 100644 static/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat create mode 100644 static/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/ketene_CC3_6-31+G(d).dat create mode 100644 static/data/abs/ketene_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/methanimine_CC3_6-31+G(d).dat create mode 100644 static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat create mode 100644 static/data/abs/methanimine_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/nitrosomethane_CC3_6-31+G(d).dat create mode 100644 static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat create mode 100644 static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat create mode 100644 static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat create mode 100644 static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat create mode 100644 static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/thioformaldehyde_CC3_6-31+G(d).dat create mode 100644 static/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat create mode 100644 static/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/water_CC3_6-31+G(d).dat create mode 100644 static/data/abs/water_CCSDTQ_6-31+G(d).dat create mode 100644 static/data/abs/water_CCSDT_6-31+G(d).dat create mode 100644 static/data/fluo/acetylene_CC3_6-31+G(d).dat create mode 100644 static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat create mode 100644 static/data/fluo/acetylene_CCSDT_6-31+G(d).dat create mode 100644 static/data/fluo/diazomethane_CC3_6-31+G(d).dat create mode 100644 static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat create mode 100644 static/data/fluo/formaldehyde_CC3_6-31+G(d).dat create mode 100644 static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat create mode 100644 static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat create mode 100644 static/data/fluo/ketene_CC3_6-31+G(d).dat create mode 100644 static/data/fluo/ketene_CCSDT_6-31+G(d).dat create mode 100644 static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat create mode 100644 static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat create mode 100644 static/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat create mode 100644 static/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat create mode 100644 static/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat diff --git a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat index 86882ecb..7c7e6f3f 100644 --- a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat index 0f970da8..e1574f9e 100644 --- a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false diff --git a/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat index 3c143c91..f09ee82b 100644 --- a/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 5b44ab2a..b4484fbc 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat index a328fe32..aad313dd 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat index d0d9af62..b74ceb39 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat index 4b25fdc8..ffb8e269 100644 --- a/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat b/static/data/abs/acetaldehyde_CC3_6-31+G(d).dat similarity index 52% rename from static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat rename to static/data/abs/acetaldehyde_CC3_6-31+G(d).dat index 08ce115d..ec4c318e 100644 --- a/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat +++ b/static/data/abs/acetaldehyde_CC3_6-31+G(d).dat @@ -1,12 +1,12 @@ # Molecule : Acetaldehyde # Comment : -# code : MRCC -# method : TBE(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 97.9 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.04 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat index 327b2b71..3b54087a 100644 --- a/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat index ee084e5d..07c6ad1e 100644 --- a/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index 24eac7f7..89c3a011 100644 --- a/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 927c46a6..7d957652 100644 --- a/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat b/static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..407d4518 --- /dev/null +++ b/static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Acetaldehyde +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.02 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat index 6bf12a81..75a881e2 100644 --- a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat index dc2e97b7..fbd3c5f9 100644 --- a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.29 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.94 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat index 3742696b..c55322d4 100644 --- a/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat index 45667468..98e2426c 100644 --- a/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index 8214be57..8855e3b4 100644 --- a/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index ca68a4eb..e26e7b36 100644 --- a/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat index b1c015d8..c4914ffa 100644 --- a/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -1,12 +1,12 @@ # Molecule : Acetaldehyde # Comment : -# code : -# method : TBE(FC),aug-cc-pVTZ +# code : MRCC +# method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 97.9 _ false diff --git a/static/data/abs/acetaldehyde_TBE_CBS.dat b/static/data/abs/acetaldehyde_TBE_CBS.dat index 28abab5f..093d5148 100644 --- a/static/data/abs/acetaldehyde_TBE_CBS.dat +++ b/static/data/abs/acetaldehyde_TBE_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 97.9 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 97.9 _ false diff --git a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat index 64b70496..b0ac8e5d 100644 --- a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.98 _ _ false diff --git a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat index fe1e2d0e..695d58b0 100644 --- a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.0 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.0 _ _ false diff --git a/static/data/abs/acetaldehyde_exp.dat b/static/data/abs/acetaldehyde_exp.dat index 01a7c1b3..5dd80da3 100644 --- a/static/data/abs/acetaldehyde_exp.dat +++ b/static/data/abs/acetaldehyde_exp.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/abs/acetylene_CC3_6-31+G(d).dat b/static/data/abs/acetylene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..f54aecfb --- /dev/null +++ b/static/data/abs/acetylene_CC3_6-31+G(d).dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.72 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false diff --git a/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat index 98094794..fbff6b41 100644 --- a/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.07 _ _ false diff --git a/static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat b/static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..b21ca51e --- /dev/null +++ b/static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.73 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false diff --git a/static/data/abs/acetylene_CCSDT_6-31+G(d).dat b/static/data/abs/acetylene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..b6e33f5a --- /dev/null +++ b/static/data/abs/acetylene_CCSDT_6-31+G(d).dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.73 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false diff --git a/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat index 41bec51c..3417f2d7 100644 --- a/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat @@ -8,7 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.43 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false diff --git a/static/data/abs/ammonia_CC3_6-31+G(d).dat b/static/data/abs/ammonia_CC3_6-31+G(d).dat new file mode 100644 index 00000000..d17aa6b0 --- /dev/null +++ b/static/data/abs/ammonia_CC3_6-31+G(d).dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.96 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.95 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 10.19 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 11.65 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.49 _ _ false diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat index 6b536228..6cd264ff 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.57 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.15 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.32 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.95 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.29 _ _ false diff --git a/static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat b/static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..187bd444 --- /dev/null +++ b/static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.96 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.96 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 10.20 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 11.64 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false diff --git a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat index 562dbf9f..491b0075 100644 --- a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat @@ -8,6 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.59 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.30 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.59 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.34 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.96 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.30 _ _ false diff --git a/static/data/abs/ammonia_CCSDT_6-31+G(d).dat b/static/data/abs/ammonia_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..8e4f24c3 --- /dev/null +++ b/static/data/abs/ammonia_CCSDT_6-31+G(d).dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.95 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.95 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 10.19 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 11.64 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.49 _ _ false diff --git a/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat index d4753f5f..1c126997 100644 --- a/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.57 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 8.14 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.31 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.94 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false + 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.14 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.31 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.94 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.29 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat index 03308025..1065fc66 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.37 _ _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.89 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.39 _ _ false + 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.39 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat index 4cb15fbb..6b541271 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.44 _ _ false + 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.44 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat index dfa1b9ec..f9264213 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false + 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat index cca4861f..703dcfed 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false + 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat index 29e5de5a..72cce780 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false + 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat index 86373208..7e0fee8f 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.42 _ _ false + 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.42 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat index 3d9dbf4f..bdae5a38 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false + 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat index 36579387..cfe37cea 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.35 _ _ false + 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.35 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat index 89839500..30848cb8 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false + 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat index f2dc4e43..993032d7 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.34 _ _ false + 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.34 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat index b37d3ff1..32bd4a15 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.49 _ _ false - 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.69 _ _ false - 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.82 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat index dbeaae7c..10029d7b 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.48 _ _ false - 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.93 _ _ false - 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.07 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.93 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 _ _ false - 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false - 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.44 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat index 964e4d46..32eae33b 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.49 _ _ false - 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.94 _ _ false - 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.08 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.08 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.54 _ _ false 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.74 _ _ false - 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.42 _ _ false - 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.42 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ false diff --git a/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat index 9bc38547..bbed333d 100644 --- a/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.41 _ _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.71 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 12.06 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.06 _ _ false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.51 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.63 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false diff --git a/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat index 89ec7f48..59184fa2 100644 --- a/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.92 93.3 _ false 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 91.8 _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 91.5 0.003 false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 92.9 0.2 false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 92.9 0.200 false 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 92.4 0.053 false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 98.7 _ false diff --git a/static/data/abs/carbon_monoxide_TBE_CBS.dat b/static/data/abs/carbon_monoxide_TBE_CBS.dat index 24686b3c..e566c20f 100644 --- a/static/data/abs/carbon_monoxide_TBE_CBS.dat +++ b/static/data/abs/carbon_monoxide_TBE_CBS.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 93.3 _ false 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 91.8 _ false 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.80 91.5 0.003 false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.42 92.9 0.2 false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.42 92.9 0.200 false 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.55 92.4 0.053 false 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.7 _ false diff --git a/static/data/abs/carbon_monoxyde_CC3_6-31+G(d).dat b/static/data/abs/carbon_monoxyde_CC3_6-31+G(d).dat new file mode 100644 index 00000000..5d3db859 --- /dev/null +++ b/static/data/abs/carbon_monoxyde_CC3_6-31+G(d).dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxyde +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.66 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.19 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.28 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.89 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.83 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.33 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CCSDTQ_6-31+G(d).dat b/static/data/abs/carbon_monoxyde_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..da69cb88 --- /dev/null +++ b/static/data/abs/carbon_monoxyde_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,20 @@ +# Molecule : Carbon monoxyde +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.66 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.22 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.56 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.85 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.40 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.35 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CCSDT_6-31+G(d).dat b/static/data/abs/carbon_monoxyde_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..a7ace0e2 --- /dev/null +++ b/static/data/abs/carbon_monoxyde_CCSDT_6-31+G(d).dat @@ -0,0 +1,20 @@ +# Molecule : Carbon monoxyde +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.67 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.13 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.57 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.86 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.47 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.39 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.36 _ _ false diff --git a/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8232c222 --- /dev/null +++ b/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxyde +# Comment : +# code : +# method : TBE(FC) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 93.1 0.084 false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.92 93.3 _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 91.8 _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 91.5 0.003 false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 92.9 0.200 false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 92.4 0.053 false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 98.7 _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.27 98.4 _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 97.5 _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.47 98.0 _ false diff --git a/static/data/abs/carbon_monoxyde_TBE_CBS.dat b/static/data/abs/carbon_monoxyde_TBE_CBS.dat new file mode 100644 index 00000000..a9f1b1b9 --- /dev/null +++ b/static/data/abs/carbon_monoxyde_TBE_CBS.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxyde +# Comment : +# code : +# method : TBE +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 93.1 0.084 false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 93.3 _ false + 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 91.8 _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.80 91.5 0.003 false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.42 92.9 0.200 false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.55 92.4 0.053 false + 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.7 _ false + 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.28 98.4 _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 97.5 _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.37 98.0 _ false diff --git a/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat index 0fc17acc..f670dbf8 100644 --- a/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.75 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.75 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.45 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 _ _ false diff --git a/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat index d79feae3..a928e329 100644 --- a/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.56 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.56 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.26 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.26 _ _ false diff --git a/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat index dd5076b8..9d5aacbb 100644 --- a/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.73 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.73 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.44 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.44 _ _ false diff --git a/static/data/abs/cyclopropene_CC3_6-31+G(d).dat b/static/data/abs/cyclopropene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..88d83b84 --- /dev/null +++ b/static/data/abs/cyclopropene_CC3_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.61 _ _ false diff --git a/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat index 33eade2c..ae62d623 100644 --- a/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.40 _ _ false diff --git a/static/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat index 8a4a864c..b579eb41 100644 --- a/static/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.68 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false diff --git a/static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat index 2ff6c864..6916d7b2 100644 --- a/static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.70 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.70 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false diff --git a/static/data/abs/cyclopropene_CCSDT_6-31+G(d).dat b/static/data/abs/cyclopropene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..38f67882 --- /dev/null +++ b/static/data/abs/cyclopropene_CCSDT_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopropene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.99 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.60 _ _ false diff --git a/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat index 1eb7ec6c..44c4b376 100644 --- a/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.40 _ _ false diff --git a/static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat index 570ea96c..bb5411c3 100644 --- a/static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.76 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.76 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.46 _ _ false diff --git a/static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat index 51b69cc4..17a82b4d 100644 --- a/static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.90 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.90 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.90 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.49 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.49 _ _ false diff --git a/static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat index 0f3a3a11..addcae82 100644 --- a/static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.75 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.75 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.45 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 _ _ false diff --git a/static/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat index 40018bd6..88a09f93 100644 --- a/static/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -10,4 +10,4 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.94 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.57 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.57 _ _ false diff --git a/static/data/abs/cyclopropene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_TBE(FC)_aug-cc-pVTZ.dat index 42e7ebb7..e69f434b 100644 --- a/static/data/abs/cyclopropene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.68 92.8 0.001 false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 92.8 0.001 false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.79 95.1 0.071 false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 98.0 _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.45 98.9 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 98.9 _ false diff --git a/static/data/abs/cyclopropene_TBE_CBS.dat b/static/data/abs/cyclopropene_TBE_CBS.dat index 43501e85..573eb9b4 100644 --- a/static/data/abs/cyclopropene_TBE_CBS.dat +++ b/static/data/abs/cyclopropene_TBE_CBS.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.68 92.8 0.001 false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 92.8 0.001 false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 95.1 0.071 false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 98.0 _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.45 98.9 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 98.9 _ false diff --git a/static/data/abs/diazomethane_CC3_6-31+G(d).dat b/static/data/abs/diazomethane_CC3_6-31+G(d).dat new file mode 100644 index 00000000..a679e257 --- /dev/null +++ b/static/data/abs/diazomethane_CC3_6-31+G(d).dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.05 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.80 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.20 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.86 _ _ false diff --git a/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat index bc3e2013..b281ce4a 100644 --- a/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.07 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.45 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.83 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.31 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.45 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.31 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.80 _ _ false diff --git a/static/data/abs/diazomethane_CCSDT_6-31+G(d).dat b/static/data/abs/diazomethane_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..317b95c7 --- /dev/null +++ b/static/data/abs/diazomethane_CCSDT_6-31+G(d).dat @@ -0,0 +1,17 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.05 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.40 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.80 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.23 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.86 _ _ false diff --git a/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat index d3de92c9..3074a4b6 100644 --- a/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat @@ -8,9 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.07 _ _ false - 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.48 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.86 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.82 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.82 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.80 _ _ false diff --git a/static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat index 4efe5dd6..8ec45689 100644 --- a/static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 90.1 _ false 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.54 93.8 0.002 false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 91.4 0.21 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 91.4 0.210 false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.79 97.7 _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 98.6 _ false 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.35 98.0 _ false diff --git a/static/data/abs/diazomethane_TBE_CBS.dat b/static/data/abs/diazomethane_TBE_CBS.dat index c315af06..76f0c84c 100644 --- a/static/data/abs/diazomethane_TBE_CBS.dat +++ b/static/data/abs/diazomethane_TBE_CBS.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 90.1 _ false 1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.59 93.8 0.002 false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 91.4 0.21 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 91.4 0.210 false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.80 97.7 _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 98.6 _ false 1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.40 98.0 _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat index 9eaa931f..ee4a4cc0 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat @@ -11,9 +11,9 @@ 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.44 _ _ false 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 10.06 _ _ false 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.43 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)13.23 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.23 _ _ false 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)13.14 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.14 _ _ false 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.64 _ _ false 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.67 _ _ false 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.07 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat index c188ad0e..494f89db 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat @@ -11,9 +11,9 @@ 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.90 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.90 _ _ false 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)13.09 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.09 _ _ false 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat index 33e3aeee..4aa92d7e 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat @@ -11,9 +11,9 @@ 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.34 _ _ false 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.88 _ _ false 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.29 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)13.01 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.01 _ _ false 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)13.12 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.12 _ _ false 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.68 _ _ false 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat index e1a808a5..d858969e 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat @@ -11,9 +11,9 @@ 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.27 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.27 _ _ false 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.89 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.94 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.94 _ _ false 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat index b0460a8b..e379ab26 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat @@ -11,9 +11,9 @@ 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.27 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.27 _ _ false 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.89 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.94 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.94 _ _ false 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat index 9058aae5..fab1fdee 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat @@ -11,9 +11,9 @@ 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86 _ _ false 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.77 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.77 _ _ false 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.08 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)13.06 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.06 _ _ false 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat index 030b90fe..354dd5c6 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat @@ -11,9 +11,9 @@ 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.91 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.91 _ _ false 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.16 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)13.10 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.10 _ _ false 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat index 3f4346b6..549f6613 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat @@ -11,9 +11,9 @@ 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86 _ _ false 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.31 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.31 _ _ false 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.92 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.98 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.98 _ _ false 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.30 _ _ false 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat index ac363e5c..c155c363 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -11,9 +11,9 @@ 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.28 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.28 _ _ false 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.90 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.96 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.96 _ _ false 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.31 _ _ false 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat index e6ed67f6..84bfef8f 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat @@ -11,9 +11,9 @@ 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.28 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.28 _ _ false 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.90 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.96 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.96 _ _ false 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.31 _ _ false 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_6-31+G(d).dat b/static/data/abs/dinitrogen_CC3_6-31+G(d).dat new file mode 100644 index 00000000..62eb8d4a --- /dev/null +++ b/static/data/abs/dinitrogen_CC3_6-31+G(d).dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.46 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.47 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.29 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.44 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.51 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.85 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.10 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat index 9815445a..72ccaace 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.34 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.29 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.68 _ _ false - 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.68 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat b/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..3ad52f63 --- /dev/null +++ b/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.43 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.47 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.23 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.48 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.79 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.08 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat index 8d6f8521..d1c48aaf 100644 --- a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat @@ -8,13 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.32 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.97 _ _ false 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.09 _ _ false 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false - 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.02 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.02 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.66 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat b/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..76ce38b2 --- /dev/null +++ b/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.48 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.26 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.32 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.51 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.82 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.09 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.78 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat index f27e8fb2..66ea40eb 100644 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.89 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.30 _ _ false + 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.14 _ _ false 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.45 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.69 _ _ false - 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.03 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.68 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat index 4f3bb905..eeb2dcd8 100644 --- a/static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat @@ -10,11 +10,11 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 92.6 _ false 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 97.2 _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 95.9 0.0 false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 95.9 0.000 false 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.98 92.2 _ false 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.03 82.9 0.229 false 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 92.8 0.296 false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.46 87.4 0.0 false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.46 87.4 0.000 false 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 99.3 _ false 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.01 98.4 _ false 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 99.3 _ false diff --git a/static/data/abs/dinitrogen_TBE_CBS.dat b/static/data/abs/dinitrogen_TBE_CBS.dat index 603cd609..7b3cedf2 100644 --- a/static/data/abs/dinitrogen_TBE_CBS.dat +++ b/static/data/abs/dinitrogen_TBE_CBS.dat @@ -10,11 +10,11 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 92.6 _ false 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.91 97.2 _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 95.9 0.0 false + 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 95.9 0.000 false 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.30 92.2 _ false 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.73 82.9 0.229 false 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 12.95 92.8 0.296 false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.27 87.4 0.0 false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.27 87.4 0.000 false 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.74 99.3 _ false 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 98.4 _ false 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.88 99.3 _ false diff --git a/static/data/abs/ethylene_CC3_6-31+G(d).dat b/static/data/abs/ethylene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..5daf77f8 --- /dev/null +++ b/static/data/abs/ethylene_CC3_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.72 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.14 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.29 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.49 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.20 _ _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat index 3224e12c..080c0f85 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.35 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.03 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.24 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.98 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 _ _ false diff --git a/static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat b/static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..93ddf1bb --- /dev/null +++ b/static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.72 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.14 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.29 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.51 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false diff --git a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat index 6950c5ba..626388b7 100644 --- a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.30 _ _ false + 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.30 _ _ false 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false diff --git a/static/data/abs/ethylene_CCSDT_6-31+G(d).dat b/static/data/abs/ethylene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..e5c96399 --- /dev/null +++ b/static/data/abs/ethylene_CCSDT_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.73 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.30 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.51 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false diff --git a/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat index ddea906b..9dc8f4ec 100644 --- a/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.37 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.92 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.04 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.25 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false + 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.37 _ _ false + 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false + 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat index b35e3f8b..7a700dfa 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat @@ -8,6 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false + 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.40 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) $^f$ _ _ false 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.07 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) $^f$ _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) $^f$ _ _ false diff --git a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat index 8e815d7f..b8e18ed8 100644 --- a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false diff --git a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat index 2fd9e320..bf19fc4d 100644 --- a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.45 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.61 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.02 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.05 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.48 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false diff --git a/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat index 76a44386..6af64739 100644 --- a/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.57 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.32 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.32 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.54 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.59 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_6-31+G(d).dat b/static/data/abs/formaldehyde_CC3_6-31+G(d).dat new file mode 100644 index 00000000..679edcb9 --- /dev/null +++ b/static/data/abs/formaldehyde_CC3_6-31+G(d).dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.02 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.30 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.70 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.37 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.07 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.84 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.17 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.54 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat index 4bd005fe..1a360035 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.18 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.07 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.64 _ _ false - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.48 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.05 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.03 _ _ false - 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.92 _ _ false - 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.07 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.18 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.64 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.19 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.03 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.92 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.41 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index 7fa65539..2b58ca68 100644 --- a/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -13,5 +13,5 @@ 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.08 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.17 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.63 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.20 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.20 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.51 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 189ee881..72bbcc53 100644 --- a/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -13,5 +13,5 @@ 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.20 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.20 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.51 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat b/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..38cb5e2b --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.34 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.72 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.35 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.78 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.86 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.20 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.53 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat index 03f1c7d6..c86c2700 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.18 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.57 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_6-31+G(d).dat b/static/data/abs/formaldehyde_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..d3ce35b0 --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDT_6-31+G(d).dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.01 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.29 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.68 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.34 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.65 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.06 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.82 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.52 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat index d9482f5d..86d580c4 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.16 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.07 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.16 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.61 _ _ false - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.17 _ _ false - 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.49 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.05 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.02 _ _ false - 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.90 _ _ false - 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.06 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.40 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.16 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.07 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.61 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.49 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.02 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.90 _ _ false + 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.06 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.40 _ _ false diff --git a/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat index 20f44351..17957311 100644 --- a/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.12 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.65 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.28 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.28 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.67 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false diff --git a/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat index b1b33bc9..849c69f9 100644 --- a/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.56 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.38 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.38 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.08 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false diff --git a/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index f38b63e9..9ba07932 100644 --- a/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.17 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false diff --git a/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 3e15ba73..3d742a74 100644 --- a/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.05 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.18 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.68 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.08 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.08 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.54 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.07 _ _ false diff --git a/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat index 2ca081dc..938b5da3 100644 --- a/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -13,7 +13,7 @@ 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.13 92.4 0.037 false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.23 91.9 0.052 false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.67 91.7 _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.22 90.8 0.001 false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.22 90.8 0.001 false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.43 90.4 0.135 false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 98.1 _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 99.0 _ false diff --git a/static/data/abs/formaldehyde_TBE_CBS.dat b/static/data/abs/formaldehyde_TBE_CBS.dat index 573137c1..34901746 100644 --- a/static/data/abs/formaldehyde_TBE_CBS.dat +++ b/static/data/abs/formaldehyde_TBE_CBS.dat @@ -13,7 +13,7 @@ 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.14 92.4 0.037 false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.27 91.9 0.052 false 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.50 91.7 _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.21 90.8 0.001 false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.21 90.8 0.001 false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 90.4 0.135 false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 98.1 _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 99.0 _ false diff --git a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat index 06a61dc9..cf2571f9 100644 --- a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false diff --git a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat index ff0507f7..aee1ecc6 100644 --- a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.20 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.80 _ _ true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 8.12 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.20 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.80 _ _ false + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 8.12 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false diff --git a/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat index 48e27bef..4af61551 100644 --- a/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.31 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ false + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat index ab3f93bf..7331039d 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.65 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.31 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ false + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat index 954348f3..51424a40 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.78 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.39 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.78 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ false + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.43 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat index 78ab2354..f8182484 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.40 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ false + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat index b0dd85da..acf57988 100644 --- a/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.79 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.79 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ false + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.43 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_CC3_6-31+G(d).dat b/static/data/abs/formamide_CC3_6-31+G(d).dat new file mode 100644 index 00000000..a0c121fe --- /dev/null +++ b/static/data/abs/formamide_CC3_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.92 _ _ false diff --git a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat index 52db46fc..02c435b4 100644 --- a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.65 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.31 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ false + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat index bf4ba940..b14505fc 100644 --- a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.40 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ false + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat index b8ee301e..9229f3da 100644 --- a/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 _ _ true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.65 _ _ true + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 _ _ false + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.65 _ _ false diff --git a/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat index 7c3f9d35..1bcc2228 100644 --- a/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.46 _ _ true + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.46 _ _ false diff --git a/static/data/abs/formamide_CCSDT_6-31+G(d).dat b/static/data/abs/formamide_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..1a094108 --- /dev/null +++ b/static/data/abs/formamide_CCSDT_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Formamide +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 _ _ false diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat index 5d50fda4..29d416f5 100644 --- a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.68 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.64 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.29 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.39 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.64 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ false + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat index 6b8abbb9..25652118 100644 --- a/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.63 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.38 _ _ true + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ false + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.38 _ _ false diff --git a/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat index cd21abe7..060cc149 100644 --- a/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.99 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.78 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.99 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ false + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.78 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false diff --git a/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat index d125403c..6e078446 100644 --- a/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.82 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.31 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.82 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false diff --git a/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat index 814637a0..2e140cea 100644 --- a/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false diff --git a/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat index f752ee04..3b4813e4 100644 --- a/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.72 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.94 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ true + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.94 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false diff --git a/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat index 30f7ae57..3d445e8f 100644 --- a/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.65 90.8 0.0 false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.77 88.6 0.001 true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.63 89.3 0.251 true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.38 89.6 0.111 true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.38 97.7 _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.65 90.8 0.000 false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.77 88.6 0.001 false + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.63 89.3 0.251 false + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.38 89.6 0.111 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.38 97.7 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false diff --git a/static/data/abs/formamide_TBE_CBS.dat b/static/data/abs/formamide_TBE_CBS.dat index 3787c358..c87c52f2 100644 --- a/static/data/abs/formamide_TBE_CBS.dat +++ b/static/data/abs/formamide_TBE_CBS.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.63 90.8 0.0 false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.81 88.6 0.001 true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.64 89.3 0.251 true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.41 89.6 0.111 true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.37 97.7 _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.63 90.8 0.000 false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.81 88.6 0.001 false + 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.64 89.3 0.251 false + 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.41 89.6 0.111 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.37 97.7 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat index 7a6f20b5..b29fbf40 100644 --- a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.67 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.64 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.67 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.64 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat index db8db2aa..5ed55d28 100644 --- a/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.7 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.4 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.7 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.7 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.4 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.7 _ _ false diff --git a/static/data/abs/formamide_exp.dat b/static/data/abs/formamide_exp.dat index ca2f88e0..d6741c06 100644 --- a/static/data/abs/formamide_exp.dat +++ b/static/data/abs/formamide_exp.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.8 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.35 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.37 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.73 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.2 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 6 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.8 _ _ false + 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.35 _ _ false + 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.37 _ _ false + 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.73 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.2 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 6 _ _ true diff --git a/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat b/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat new file mode 100644 index 00000000..19606d23 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..b571a8e1 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..9445ff94 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.89 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat new file mode 100644 index 00000000..34fd1ec9 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CCSDTQP,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat b/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..44e20c1f --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..b3b8b559 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat b/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..a4411452 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..304753cf --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.81 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat new file mode 100644 index 00000000..56c711b0 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : CCSDT,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..927f8e38 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false diff --git a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..5ed42a54 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : exFCI,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6301a162 --- /dev/null +++ b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hydrogen chloride +# Comment : +# code : +# method : exFCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat b/static/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat new file mode 100644 index 00000000..cb66857e --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.47 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 6.01 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.66 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat index 20dd5b5c..93bbbdd0 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat @@ -10,5 +10,5 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.16 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.80 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.80 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat index dbe06ed5..69f28cd4 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.19 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.24 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.82 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.19 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.24 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.82 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat index 6754b092..4d00cff8 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat @@ -10,5 +10,5 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat b/static/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..691e971d --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 6.00 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.66 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat index 5f238eb6..069ff180 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat @@ -10,5 +10,5 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat index fd4f2421..e3cec13c 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.18 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.24 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.81 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.24 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.81 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat b/static/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..d206585b --- /dev/null +++ b/static/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Hydrogen sulfide +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 6.00 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.66 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat index af29837f..19193bbc 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat @@ -10,5 +10,5 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat index b90c9f11..4ccf16f1 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.18 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.24 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.81 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.88 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.24 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.81 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat index 598d0ddd..11bf4e9a 100644 --- a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat @@ -10,5 +10,5 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat index e70d9be0..52eb2662 100644 --- a/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat @@ -14,4 +14,4 @@ 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.15 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.15 _ _ false diff --git a/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat index 2328be32..df225473 100644 --- a/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat @@ -14,4 +14,4 @@ 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.67 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.03 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.03 _ _ false diff --git a/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat index 0e46d501..bd8ce096 100644 --- a/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat @@ -14,4 +14,4 @@ 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.06 _ _ false diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat index a83eb432..62756e40 100644 --- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat @@ -14,4 +14,4 @@ 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.62 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.63 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3p) 7.01 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.01 _ _ false diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat index f5c50921..9f0848fd 100644 --- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat @@ -14,4 +14,4 @@ 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.62 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.81 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3p) 7.15 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.15 _ _ false diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat index 91c2886c..40d45dfe 100644 --- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat @@ -14,4 +14,4 @@ 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.76 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.12 _ _ false diff --git a/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat index 9b1a1279..05d10094 100644 --- a/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat @@ -14,4 +14,4 @@ 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.60 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.82 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.16 _ _ false diff --git a/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat index 8fedb34f..2f25c591 100644 --- a/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -14,4 +14,4 @@ 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.60 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.82 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3p) 7.14 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.14 _ _ false diff --git a/static/data/abs/ketene_CC3_6-31+G(d).dat b/static/data/abs/ketene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..2b2e2a00 --- /dev/null +++ b/static/data/abs/ketene_CC3_6-31+G(d).dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.68 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.27 _ _ false diff --git a/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat b/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat index face2969..d7d2777d 100644 --- a/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat @@ -14,4 +14,4 @@ 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.62 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.63 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3p) 7.01 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.01 _ _ false diff --git a/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat index bbb86cee..9b94f32f 100644 --- a/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.96 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.16 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.76 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.76 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 _ _ false diff --git a/static/data/abs/ketene_CCSDT_6-31+G(d).dat b/static/data/abs/ketene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..e9937223 --- /dev/null +++ b/static/data/abs/ketene_CCSDT_6-31+G(d).dat @@ -0,0 +1,17 @@ +# Molecule : Ketene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.94 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.70 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.31 _ _ false diff --git a/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat index d83d594e..1ebdf21f 100644 --- a/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat @@ -14,4 +14,4 @@ 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.66 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3p) 7.05 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.05 _ _ false diff --git a/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat index cdab7355..7534eef6 100644 --- a/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.87 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.99 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.20 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.60 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.80 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3p) 7.17 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.99 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.80 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.17 _ _ false diff --git a/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat index 32a758c4..a7b75fa5 100644 --- a/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat @@ -14,4 +14,4 @@ 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.89 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false diff --git a/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat index 4346048f..0144ab54 100644 --- a/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat @@ -14,4 +14,4 @@ 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.00 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.94 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.24 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.24 _ _ false diff --git a/static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat index 9cc73dd6..4e429b4f 100644 --- a/static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat @@ -14,4 +14,4 @@ 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.15 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.15 _ _ false diff --git a/static/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat index eca420e6..94d3fc0a 100644 --- a/static/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -14,4 +14,4 @@ 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.91 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.32 _ _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.32 _ _ false diff --git a/static/data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat index f56e2439..d418f404 100644 --- a/static/data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat @@ -14,4 +14,4 @@ 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.77 91.0 _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.6 _ false 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.79 98.1 _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 94.4 _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 94.4 _ false diff --git a/static/data/abs/ketene_TBE_CBS.dat b/static/data/abs/ketene_TBE_CBS.dat index c5d16622..64ca4fbd 100644 --- a/static/data/abs/ketene_TBE_CBS.dat +++ b/static/data/abs/ketene_TBE_CBS.dat @@ -14,4 +14,4 @@ 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.77 91.0 _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 98.6 _ false 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 98.1 _ false - 1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.14 94.4 _ false + 1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.14 94.4 _ false diff --git a/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat index 7748a024..f6112bad 100644 --- a/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat @@ -14,4 +14,4 @@ 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.79 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.68 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3p) 7.07 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.07 _ _ false diff --git a/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat index e0a383e1..1bf3575c 100644 --- a/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat @@ -14,4 +14,4 @@ 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.77 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.79 _ _ false - 1 1 A_1 1 3 A_2 (\pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.12 _ _ false diff --git a/static/data/abs/ketene_exp.dat b/static/data/abs/ketene_exp.dat index 93508777..07163ede 100644 --- a/static/data/abs/ketene_exp.dat +++ b/static/data/abs/ketene_exp.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.7 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.86 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.8 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.0 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.8 _ _ false diff --git a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat index 77c13703..6076e1fe 100644 --- a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat index 44cfb123..81ee62ce 100644 --- a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat index 388f5b68..8b81cfcd 100644 --- a/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat index 424b4005..6ee047e3 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat index 56adc9ef..a0bcfef6 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat index c9bbf403..dccf71dc 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat index 9f9b4111..8ac4714a 100644 --- a/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat index 0d7e33e2..43ef1832 100644 --- a/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false diff --git a/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat index a98c9e88..6f91d522 100644 --- a/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false diff --git a/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat index 3e06d3e5..49c7f61d 100644 --- a/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false diff --git a/static/data/abs/methanimine_CC3_6-31+G(d).dat b/static/data/abs/methanimine_CC3_6-31+G(d).dat new file mode 100644 index 00000000..0dd40a9f --- /dev/null +++ b/static/data/abs/methanimine_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.34 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false diff --git a/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat index 4ad06bd5..ddf66b7c 100644 --- a/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat index 6e77bb86..d66fb6ab 100644 --- a/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.2 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat index dc8a0e48..d6347e41 100644 --- a/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false diff --git a/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat index 80eddc7b..6d24a895 100644 --- a/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.22 _ _ false diff --git a/static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat b/static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..a025c973 --- /dev/null +++ b/static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false diff --git a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat index 998a90af..43f59ea5 100644 --- a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.25 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.25 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat index cb8df4d4..34b1bff1 100644 --- a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CCSDT_6-31+G(d).dat b/static/data/abs/methanimine_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..e55beda5 --- /dev/null +++ b/static/data/abs/methanimine_CCSDT_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false diff --git a/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat index ff39e433..8c3d32e3 100644 --- a/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.24 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat index c5865f0b..5428efb8 100644 --- a/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.19 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat index a41d1d61..8213f5c2 100644 --- a/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat index 58b2e3a5..483f55cb 100644 --- a/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false diff --git a/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat index 7db103ff..5a7f9f66 100644 --- a/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat index 85ccba1d..8916ca7c 100644 --- a/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat index d8432383..68e01f00 100644 --- a/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 90.7 0.003 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 98.1 _ false diff --git a/static/data/abs/methanimine_TBE_CBS.dat b/static/data/abs/methanimine_TBE_CBS.dat index f679cffc..f2a155d1 100644 --- a/static/data/abs/methanimine_TBE_CBS.dat +++ b/static/data/abs/methanimine_TBE_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.21 90.7 0.003 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.64 98.1 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.21 90.7 0.003 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.64 98.1 _ false diff --git a/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat b/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat index cb096287..bda1c3d7 100644 --- a/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.25 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.25 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat b/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat index ceff945c..ce425dc1 100644 --- a/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.65 _ _ false diff --git a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat index 1ff163b7..f385e6f6 100644 --- a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false diff --git a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat index 00849ab7..6cfd28a4 100644 --- a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)3.00 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 3.00 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false diff --git a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat index 93dc86fa..1002154d 100644 --- a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.84 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.12 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.84 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.12 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat index 58053821..676cac04 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.00 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.20 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat index cc125e26..e5013157 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.74 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.35 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.15 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.74 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.35 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.15 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat index 69bea080..890c3789 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.31 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat index f534d13e..cfc4a67b 100644 --- a/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.73 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.36 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.73 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.36 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat b/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat new file mode 100644 index 00000000..faff35c8 --- /dev/null +++ b/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.02 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.49 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat index 8ea93eee..e8852b53 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.00 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.2 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.20 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat index 983a4fcc..ce3df8aa 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.31 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.31 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat index 88cd0b7f..91d422c4 100644 --- a/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.33 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.33 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat index 9cc6818b..9789bae7 100644 --- a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)6.02 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.38 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 6.02 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.38 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..519fe125 --- /dev/null +++ b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat index 677700ea..c60b6f75 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.98 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.19 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.12 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.19 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.12 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat index 44f76b4e..baa56ec5 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.95 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.30 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.95 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.30 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat index d9a8470f..71d0f00c 100644 --- a/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.43 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.11 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.43 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.11 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat index a7ea1961..b2c464cd 100644 --- a/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.03 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.89 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.18 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.03 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.89 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.18 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false diff --git a/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat index 0a755aad..e0d09054 100644 --- a/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false diff --git a/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat index ee066f4b..737a901c 100644 --- a/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.51 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.99 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.51 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.99 _ _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false diff --git a/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat index 49aa8dfc..e69fea05 100644 --- a/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.72 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.40 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 93.0 0.000 false + 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 4.72 2.5 0.000 true + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.40 90.8 0.006 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 98.9 _ false diff --git a/static/data/abs/nitrosomethane_TBE_CBS.dat b/static/data/abs/nitrosomethane_TBE_CBS.dat index 6f1b9232..5cfcb18a 100644 --- a/static/data/abs/nitrosomethane_TBE_CBS.dat +++ b/static/data/abs/nitrosomethane_TBE_CBS.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.95 93.0 0.0 false - 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.69 2.5 0.0 true - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.42 90.8 0.006 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.9 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.95 93.0 0.000 false + 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 4.69 2.5 0.000 true + 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.42 90.8 0.006 false + 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false + 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.9 _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat index 0da30248..bbd86751 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.99 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.29 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.15 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.99 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.29 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.15 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.56 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat index b6d82ccf..41624c82 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.0 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.72 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.4 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.16 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.6 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.0 _ _ false + 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.72 _ _ false + 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.4 _ _ false + 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.16 _ _ false + 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.60 _ _ false diff --git a/static/data/abs/nitrosomethane_exp.dat b/static/data/abs/nitrosomethane_exp.dat index 5c45b335..0412e959 100644 --- a/static/data/abs/nitrosomethane_exp.dat +++ b/static/data/abs/nitrosomethane_exp.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..487f44ee --- /dev/null +++ b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : CC3(FC),aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..fc78b32e --- /dev/null +++ b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : CC3(FC),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.49 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bb03aab4 --- /dev/null +++ b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : CC3(FC),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..70996a50 --- /dev/null +++ b/static/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.12 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat b/static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat new file mode 100644 index 00000000..9e87a3ba --- /dev/null +++ b/static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat b/static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..434e0670 --- /dev/null +++ b/static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C1 +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3_6-31+G(d).dat b/static/data/abs/thioformaldehyde_CC3_6-31+G(d).dat new file mode 100644 index 00000000..0e7bb087 --- /dev/null +++ b/static/data/abs/thioformaldehyde_CC3_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.26 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.82 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.67 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat index 496777c4..1eb3c580 100644 --- a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.23 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.91 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.48 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.72 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.23 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.91 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.72 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat b/static/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..373ce899 --- /dev/null +++ b/static/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.25 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.89 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.69 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat b/static/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..37915dcd --- /dev/null +++ b/static/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.79 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.67 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat index 50323e33..ff9a24b9 100644 --- a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.21 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.89 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.93 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.71 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.21 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.89 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.93 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.71 _ _ false diff --git a/static/data/abs/water_CC3_6-31+G(d).dat b/static/data/abs/water_CC3_6-31+G(d).dat new file mode 100644 index 00000000..97759dec --- /dev/null +++ b/static/data/abs/water_CC3_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 8.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 10.74 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.84 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 10.34 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 10.16 _ _ false diff --git a/static/data/abs/water_CC3_aug-cc-pVTZ.dat b/static/data/abs/water_CC3_aug-cc-pVTZ.dat index 5f97322d..4be2625d 100644 --- a/static/data/abs/water_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CC3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.60 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.38 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.97 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.22 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.52 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.65 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.43 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.00 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.26 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/abs/water_CCSDTQ_6-31+G(d).dat b/static/data/abs/water_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..7df543fc --- /dev/null +++ b/static/data/abs/water_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 8.33 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 10.74 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.84 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.71 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 10.34 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 10.17 _ _ false diff --git a/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat index eb2c4203..8f3b7546 100644 --- a/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.62 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.40 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.98 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.24 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.23 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.53 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.62 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.40 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.98 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.23 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.53 _ _ false diff --git a/static/data/abs/water_CCSDT_6-31+G(d).dat b/static/data/abs/water_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..23adbe7d --- /dev/null +++ b/static/data/abs/water_CCSDT_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 8.32 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 10.73 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.83 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.70 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 10.33 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 10.15 _ _ false diff --git a/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat index 74ef0c7f..10e038be 100644 --- a/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.59 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.37 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.95 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.22 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.20 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.50 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.65 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.42 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.98 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.25 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.54 _ _ false diff --git a/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat index 38c6d4f6..86ed93e9 100644 --- a/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.62 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.41 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.99 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.25 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.24 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.54 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.62 93.4 0.054 false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.41 93.6 _ false + 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.99 93.6 0.100 false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.25 98.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.24 98.0 _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.54 98.2 _ false diff --git a/static/data/fluo/acetylene_CC3_6-31+G(d).dat b/static/data/fluo/acetylene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..cef78931 --- /dev/null +++ b/static/data/fluo/acetylene_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 _ _ false diff --git a/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat index 34bd19c8..813be2a4 100644 --- a/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.64 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat b/static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..3c56777a --- /dev/null +++ b/static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false diff --git a/static/data/fluo/acetylene_CCSDT_6-31+G(d).dat b/static/data/fluo/acetylene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..5bd5f73e --- /dev/null +++ b/static/data/fluo/acetylene_CCSDT_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.07 _ _ false diff --git a/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat index b184bfcd..177645f5 100644 --- a/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.66 _ _ false - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ false diff --git a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat index 49cad4f6..954a6030 100644 --- a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false diff --git a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat index 54818edd..3de67551 100644 --- a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false diff --git a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat index 33591ae6..1b14c5d4 100644 --- a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat index e9656ac3..452f7d10 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat index 4cc0997e..355364f4 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat index a64b7a9c..daa6373a 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat index 89a5af86..bb441930 100644 --- a/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat index 384c6a29..ded104a5 100644 --- a/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CC3_6-31+G(d).dat b/static/data/fluo/diazomethane_CC3_6-31+G(d).dat new file mode 100644 index 00000000..94afdef5 --- /dev/null +++ b/static/data/fluo/diazomethane_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.62 _ _ false diff --git a/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat index 24bc9f0d..672d48ae 100644 --- a/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat index 67b1b13f..b1249943 100644 --- a/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat index 644d520d..b3ad5bd7 100644 --- a/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.73 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.73 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat index 9579b557..4cb67952 100644 --- a/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat b/static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..7b0e166a --- /dev/null +++ b/static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Diazomethane +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.60 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat index 65ae3d24..cfafb7a0 100644 --- a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat index 80785ea0..f32dae7e 100644 --- a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat index f645ff8f..f636e132 100644 --- a/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false diff --git a/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat index af16092c..fabaa08b 100644 --- a/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false diff --git a/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat index 0d093231..68a9eb61 100644 --- a/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.80 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.80 _ _ false diff --git a/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat index 4378bd75..ef22202b 100644 --- a/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.88 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.88 _ _ false diff --git a/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat index d87610db..5b34c130 100644 --- a/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 87.4 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 87.4 _ false diff --git a/static/data/fluo/diazomethane_TBE_CBS.dat b/static/data/fluo/diazomethane_TBE_CBS.dat index 631315c3..e571550e 100644 --- a/static/data/fluo/diazomethane_TBE_CBS.dat +++ b/static/data/fluo/diazomethane_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 87.4 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 87.4 _ false diff --git a/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat index 39acc710..97b5b75a 100644 --- a/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.65 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.65 _ _ false diff --git a/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat index 92d861c4..810b7420 100644 --- a/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.71 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_6-31+G(d).dat b/static/data/fluo/formaldehyde_CC3_6-31+G(d).dat new file mode 100644 index 00000000..d1a8c921 --- /dev/null +++ b/static/data/fluo/formaldehyde_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat index 208da107..f6b4e4f7 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat b/static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..39d118b5 --- /dev/null +++ b/static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat b/static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..a7d59eec --- /dev/null +++ b/static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.85 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat index 054d0858..1bf65645 100644 --- a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false diff --git a/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index e79fba57..6d1e4ee1 100644 --- a/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat index fa8469c0..4efdf1c6 100644 --- a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.19 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.19 _ _ false diff --git a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat index 87d07157..7662ce58 100644 --- a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat index a54698fe..b8eb61cf 100644 --- a/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.26 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.26 _ _ false diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat index c4c81590..c5e2a9b0 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat index e24c94c9..31d6d5bd 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat index fd0d5f27..6217e6f5 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat index 8324445d..ad8667f7 100644 --- a/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat index df2ae8ea..5158a482 100644 --- a/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3_6-31+G(d).dat b/static/data/fluo/ketene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..a7a2f91d --- /dev/null +++ b/static/data/fluo/ketene_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false diff --git a/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat index c17322db..98e8eb60 100644 --- a/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat index fb4c78e2..cf0b8ee8 100644 --- a/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat index 6b6c0ac1..a5492b9f 100644 --- a/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false diff --git a/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat index 99bca1ec..118b47f9 100644 --- a/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false diff --git a/static/data/fluo/ketene_CCSDT_6-31+G(d).dat b/static/data/fluo/ketene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..feb6abc7 --- /dev/null +++ b/static/data/fluo/ketene_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Ketene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false diff --git a/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat index b65667a0..c66b652f 100644 --- a/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.99 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.99 _ _ false diff --git a/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat index e970964e..6abdcb55 100644 --- a/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat index 28f9fcaf..0b2adb99 100644 --- a/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.13 _ _ false diff --git a/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat index e7018ab0..de6d2b4c 100644 --- a/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.28 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.28 _ _ false diff --git a/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat index c59a6de4..903b9048 100644 --- a/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat @@ -1,11 +1,11 @@ # Molecule : Ketene # Comment : -# code : MRCC +# code : # method : CIS(D∞),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 +# DOI : 10.1021/acs.jctc.8b00406,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.20 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.20 _ _ false diff --git a/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat index b08ceeeb..da11855b 100644 --- a/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false diff --git a/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat index 40796d51..0fd2ee11 100644 --- a/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false diff --git a/static/data/fluo/ketene_TBE_CBS.dat b/static/data/fluo/ketene_TBE_CBS.dat index 8abd168e..6d79c965 100644 --- a/static/data/fluo/ketene_TBE_CBS.dat +++ b/static/data/fluo/ketene_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false + 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false diff --git a/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat index ed3e2d0b..91bb5e74 100644 --- a/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.96 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.96 _ _ false diff --git a/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat index 3c73e69b..28ec1a74 100644 --- a/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat index 4f747427..5393229b 100644 --- a/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false diff --git a/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat index e69dd962..9b2fe9de 100644 --- a/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.40 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.40 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat index c3089276..e2f42a36 100644 --- a/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat index 02341461..76ceb47b 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat index 15a0e6ec..984bf229 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.67 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat index e400d43d..0ef201b8 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.69 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat index dbd2d73f..bf1fd7ca 100644 --- a/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.66 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.66 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat b/static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat new file mode 100644 index 00000000..6fe69480 --- /dev/null +++ b/static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat index f10953fb..6079f5d3 100644 --- a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat index 9659f43d..a2729b28 100644 --- a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.69 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat index c2d281bb..ead0bb69 100644 --- a/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat index faea4207..7cdc452a 100644 --- a/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat b/static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..ddcbfd4f --- /dev/null +++ b/static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat index 7e46a3fc..245748ce 100644 --- a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.69 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat index 5824541c..e0c7ffda 100644 --- a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.66 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.66 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat index cb41dca3..517fdb08 100644 --- a/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false diff --git a/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat index 9750c8dd..81109c28 100644 --- a/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.73 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.73 _ _ false diff --git a/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat index cdb33eac..3d07d2b6 100644 --- a/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false diff --git a/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat index c297b53e..77a29dab 100644 --- a/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.49 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.49 _ _ false diff --git a/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat index 28169b3c..37c27fd8 100644 --- a/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 92.7 _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 92.7 _ false diff --git a/static/data/fluo/nitrosomethane_TBE_CBS.dat b/static/data/fluo/nitrosomethane_TBE_CBS.dat index 6876e7cc..83d8c447 100644 --- a/static/data/fluo/nitrosomethane_TBE_CBS.dat +++ b/static/data/fluo/nitrosomethane_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.66 92.7 _ false + 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.66 92.7 _ false diff --git a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat index dfd0187e..94ef68a1 100644 --- a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat index 1350f717..a3dd7a47 100644 --- a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.7 _ _ false + 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.7 _ _ false diff --git a/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat index a83543d7..bb76c8da 100644 --- a/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false diff --git a/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat index b4ec7c40..2891b30f 100644 --- a/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat index d3a36c8e..fbfdbba4 100644 --- a/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.09 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.09 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat index f2ac5bed..e66c2547 100644 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 2.00 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 2a2f473c..84695a42 100644 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat index 0ae49dc6..abc054df 100644 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index 692ac269..b8e7d3ed 100644 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat index a74a6b5f..bbbbc7ed 100644 --- a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat index a887ca3a..1f05aeff 100644 --- a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index 9345de3a..1786ca2e 100644 --- a/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat b/static/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat new file mode 100644 index 00000000..3ad54736 --- /dev/null +++ b/static/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.99 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat index 61868913..0a611572 100644 --- a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 2.00 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat index 1bebb002..b5120e68 100644 --- a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index dfde076f..b6adfc9f 100644 --- a/static/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 19935955..80586af8 100644 --- a/static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat b/static/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..b16b4876 --- /dev/null +++ b/static/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat index f74a560d..894a4d65 100644 --- a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat index f9d5edeb..947feab4 100644 --- a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat b/static/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..8cc4fa57 --- /dev/null +++ b/static/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406,true + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat index 140ed379..24f3abaa 100644 --- a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 2.00 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat index a8e18cfe..53025def 100644 --- a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat index c0864c79..c4eb492f 100644 --- a/static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.05 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat index 70ecdc28..d64ebe11 100644 --- a/static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.00 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index 78e30d34..a88181c2 100644 --- a/static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false diff --git a/static/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index a9045e2e..0d107505 100644 --- a/static/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false diff --git a/static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat index 1221c484..99df6c9a 100644 --- a/static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 87.2 _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 87.2 _ false diff --git a/static/data/fluo/thioformaldehyde_TBE_CBS.dat b/static/data/fluo/thioformaldehyde_TBE_CBS.dat index e17f0d76..f50e8010 100644 --- a/static/data/fluo/thioformaldehyde_TBE_CBS.dat +++ b/static/data/fluo/thioformaldehyde_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 87.2 _ false + 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 87.2 _ false diff --git a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat index fd8d09c3..fe2b27a9 100644 --- a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat index a987dfde..09c8209a 100644 --- a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false