From 76e76aacb936e91022b8b8dbd0e64c31b65c04af Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 2 Nov 2021 19:13:29 +0100 Subject: [PATCH] Big fix for double and formamide --- static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/acrolein_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/acrolein_FCI_6-31+G(d)_double.dat | 2 +- static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/acrolein_TBE_CBS_double.dat | 2 +- static/data/abs/acrolein_TBE_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat | 4 ++-- static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat | 4 ++-- static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat | 4 ++-- static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat | 4 ++-- static/data/abs/benzene_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/benzene_FCI_6-31+G(d)_double.dat | 2 +- static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat | 4 ++-- static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat | 4 ++-- static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat | 4 ++-- static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat | 4 ++-- static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat | 4 ++-- static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat | 4 ++-- static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat | 4 ++-- static/data/abs/benzene_TBE_CBS_double.dat | 2 +- static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/beryllium_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat | 2 +- static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/beryllium_FCI_6-31+G(d)_double.dat | 2 +- static/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/butadiene_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/butadiene_FCI_6-31+G(d)_double.dat | 2 +- static/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat | 4 ++-- static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat | 4 ++-- static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat | 4 ++-- static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat | 4 ++-- static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat | 4 ++-- static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat | 4 ++-- static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat | 4 ++-- static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat | 4 ++-- static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat | 4 ++-- static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat | 4 ++-- static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat | 4 ++-- static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat | 4 ++-- static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat | 4 ++-- static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat | 4 ++-- static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat | 4 ++-- static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat | 4 ++-- static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat | 4 ++-- static/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat | 4 ++-- static/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat | 4 ++-- static/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat | 4 ++-- static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat | 4 ++-- .../data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat | 4 ++-- .../data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat | 4 ++-- .../data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat | 4 ++-- static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat | 4 ++-- .../data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat | 4 ++-- .../data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat | 4 ++-- .../data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat | 4 ++-- static/data/abs/carbon_dimer_TBE_CBS_double.dat | 2 +- static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/ethylene_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_FCI_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat | 2 +- .../data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- .../data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- .../data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- .../data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- .../data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- .../data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- .../data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- .../data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- .../data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- .../data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat | 2 +- .../data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- .../data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- .../data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/formamide_CC3_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/formamide_CC3_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/formamide_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/formamide_exp.dat | 4 ++-- static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/glyoxal_FCI_6-31+G(d)_double.dat | 2 +- static/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat | 2 +- .../data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat | 2 +- .../data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat | 2 +- .../data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat | 2 +- static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat | 2 +- .../data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- .../abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- .../abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- .../abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- .../data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- .../abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- .../abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- .../abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat | 2 +- static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat | 2 +- static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat | 2 +- static/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat | 4 ++-- static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat | 4 ++-- static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat | 4 ++-- static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat | 4 ++-- static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat | 4 ++-- static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat | 4 ++-- static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat | 4 ++-- static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat | 4 ++-- static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat | 4 ++-- static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat | 4 ++-- static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat | 4 ++-- static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat | 4 ++-- static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat | 4 ++-- static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat | 4 ++-- static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat | 4 ++-- static/data/abs/pyrazine_TBE_CBS_double.dat | 4 ++-- static/data/abs/pyrazine_TBE_aug-cc-pVTZ_double.dat | 4 ++-- static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat | 6 +++--- static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat | 6 +++--- static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat | 6 +++--- static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat | 6 +++--- static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat | 6 +++--- static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat | 6 +++--- static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat | 6 +++--- static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat | 6 +++--- static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat | 6 +++--- static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat | 6 +++--- static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat | 6 +++--- static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat | 6 +++--- static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat | 6 +++--- static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat | 6 +++--- static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat | 6 +++--- 299 files changed, 390 insertions(+), 390 deletions(-) diff --git a/static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat index 61cf081a..f8687913 100644 --- a/static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 7.93 _ _ false diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat index 99efbecf..bb23734a 100644 --- a/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 7.93 _ _ false diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat index 24f0a8b4..abfb4859 100644 --- a/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.84 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 7.84 _ _ false diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat index c8d8eeb0..4f2701b1 100644 --- a/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.85 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 7.85 _ _ false diff --git a/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat b/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat index fb58b30f..d147cb93 100644 --- a/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.21 73 _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.21 73 _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat index 1cd9d7e5..d11e3e45 100644 --- a/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.11 75 _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.11 75 _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat index 0716f961..4f5c2131 100644 --- a/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\mathrm{V};double) 8.08 75.0 _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.08 75.0 _ false diff --git a/static/data/abs/acrolein_FCI_6-31+G(d)_double.dat b/static/data/abs/acrolein_FCI_6-31+G(d)_double.dat index ce1087ea..2a8329e5 100644 --- a/static/data/abs/acrolein_FCI_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_FCI_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.00 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.00 _ _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat index cdac6493..4394b058 100644 --- a/static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.36 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.36 _ _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat index bb7c156f..5bdef388 100644 --- a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.30 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.30 _ _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat index a16e3362..5c969294 100644 --- a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.30 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.30 _ _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat index 32994f42..9b911d2d 100644 --- a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.28 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.28 _ _ false diff --git a/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat index dcf78731..603f4944 100644 --- a/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.91 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 7.91 _ _ false diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat index d89c7afc..fc20a181 100644 --- a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 7.93 _ _ false diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat index 56fc8593..5dcaff48 100644 --- a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.84 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 7.84 _ _ false diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat index 7ecaf61e..853dce13 100644 --- a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.85 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 7.85 _ _ false diff --git a/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat index 1b646fa6..b8a40a10 100644 --- a/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.08 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.08 _ _ false diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat index 0ef06d18..d0abce3f 100644 --- a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.09 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.09 _ _ false diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat index a48f6d0f..358fc3de 100644 --- a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.00 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.00 _ _ false diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat index db9706fa..ed6abdee 100644 --- a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.01 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.01 _ _ false diff --git a/static/data/abs/acrolein_TBE_CBS_double.dat b/static/data/abs/acrolein_TBE_CBS_double.dat index 3225bacb..3d30e037 100644 --- a/static/data/abs/acrolein_TBE_CBS_double.dat +++ b/static/data/abs/acrolein_TBE_CBS_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime double 7.87 75 _ false + 1 1 A^\prime 4 1 A^\prime double 7.87 75 _ false diff --git a/static/data/abs/acrolein_TBE_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_TBE_aug-cc-pVTZ_double.dat index 371c2d26..84184bc3 100644 --- a/static/data/abs/acrolein_TBE_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_TBE_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 7.87 75.0 _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 7.87 75.0 _ false diff --git a/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat index 2883f6e5..c5e385c3 100644 --- a/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.18 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.18 _ _ false diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat index af17a695..eca37b86 100644 --- a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.12 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.12 _ _ false diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat index 00ff0fb2..1a41caee 100644 --- a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.07 _ _ false diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat index 51de08dc..26f291f5 100644 --- a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false + 1 1 A^\prime 4 1 A^\prime (\mathrm{V};double) 8.07 _ _ false diff --git a/static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat index 11506e49..3b6e26ee 100644 --- a/static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.43 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.54 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.43 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.54 _ _ false diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat index 538c53df..b126f00d 100644 --- a/static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.38 _ _ false diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat index bf44accd..2b08d79b 100644 --- a/static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.34 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.27 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.34 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.27 _ _ false diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat index fc33dcec..080a7877 100644 --- a/static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.34 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.28 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.34 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.28 _ _ false diff --git a/static/data/abs/benzene_CC3_6-31+G(d)_double.dat b/static/data/abs/benzene_CC3_6-31+G(d)_double.dat index 8f253fc5..51f4c2c1 100644 --- a/static/data/abs/benzene_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_CC3_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.50 72 _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.50 72 _ false diff --git a/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat index b140e1a0..b96aa64a 100644 --- a/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.44 72 _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.44 72 _ false diff --git a/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat index ba36fcf5..8d6c7b56 100644 --- a/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.42 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.42 _ _ false diff --git a/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat index 6915a812..c535e36b 100644 --- a/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.38 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.38 _ _ false diff --git a/static/data/abs/benzene_FCI_6-31+G(d)_double.dat b/static/data/abs/benzene_FCI_6-31+G(d)_double.dat index 2610bdbe..e46d1d58 100644 --- a/static/data/abs/benzene_FCI_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_FCI_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat index 2c07f400..c3e79267 100644 --- a/static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 11.08 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 11.08 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat index ff286914..691d4ab4 100644 --- a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 11.00 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 11.00 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat index c4582251..6c486d91 100644 --- a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.97 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.97 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat index 8eb1af45..127a8649 100644 --- a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.96 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.96 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat index 726e017e..20be3638 100644 --- a/static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.58 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.58 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.35 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat index cbe67169..3cab7694 100644 --- a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.18 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.18 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat index 8da16a95..6ab8979b 100644 --- a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.52 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.52 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat index e61dfca2..f06cfcc6 100644 --- a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.51 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.00 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.51 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.00 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat index bc71f902..a5ad5325 100644 --- a/static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.62 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.63 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.62 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.63 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat index cc24b012..be2f1af1 100644 --- a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.61 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.48 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.61 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.48 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat index c0bea4d1..cc25dbc5 100644 --- a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.36 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.36 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat index ab78791b..59e847f8 100644 --- a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.38 _ _ false diff --git a/static/data/abs/benzene_TBE_CBS_double.dat b/static/data/abs/benzene_TBE_CBS_double.dat index 7581c247..dc818dcf 100644 --- a/static/data/abs/benzene_TBE_CBS_double.dat +++ b/static/data/abs/benzene_TBE_CBS_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} double 8.28 73 _ false + 1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.28 73 _ false 1 1 A_{1g} 2 1 A_{1g} double 10.54 _ _ false diff --git a/static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat index e8c4b938..e1ba4c44 100644 --- a/static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.77 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.77 _ _ false diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat index b7f082af..4f1e3484 100644 --- a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.64 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.64 _ _ false diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat index 6ad94525..79ce878e 100644 --- a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.54 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.54 _ _ false diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat index 068a76c0..03174ec3 100644 --- a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.55 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.55 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat b/static/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat index 812fda1b..ae68a381 100644 --- a/static/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.02 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 8.02 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat index 7c192b71..c636b21b 100644 --- a/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.21 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.21 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat index e2cbf420..0ec4e0e2 100644 --- a/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.10 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.10 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat index 72977fce..479234ef 100644 --- a/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.12 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.12 _ _ false diff --git a/static/data/abs/beryllium_CC3_6-31+G(d)_double.dat b/static/data/abs/beryllium_CC3_6-31+G(d)_double.dat index 3ca3e5c7..6983a7c4 100644 --- a/static/data/abs/beryllium_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/beryllium_CC3_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 2 _ false + 1 1 S 1 1 D (\mathrm{R};double) 8.04 2 _ false diff --git a/static/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat index 61edbac8..c60f339e 100644 --- a/static/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.23 29 _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.23 29 _ false diff --git a/static/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat index b0a761a9..dbdc153d 100644 --- a/static/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.12 34 _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.12 34 _ false diff --git a/static/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat index 5ac2b404..7ae286e7 100644 --- a/static/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat +++ b/static/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 8.04 _ _ false diff --git a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat index 4eac97ee..8b687b2f 100644 --- a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.23 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.23 _ _ false diff --git a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat index 65db01f4..8aa50175 100644 --- a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat +++ b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.11 _ _ false diff --git a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat index 24e13def..c604547c 100644 --- a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat +++ b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.15 _ _ false diff --git a/static/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat b/static/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat index 20afd1b3..921205b1 100644 --- a/static/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 8.04 _ _ false diff --git a/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat index fca399d9..036e6e29 100644 --- a/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.22 _ _ false diff --git a/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat index c1021682..edc346fa 100644 --- a/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat +++ b/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.11 _ _ false diff --git a/static/data/abs/beryllium_FCI_6-31+G(d)_double.dat b/static/data/abs/beryllium_FCI_6-31+G(d)_double.dat index 1a56bea1..50a35adc 100644 --- a/static/data/abs/beryllium_FCI_6-31+G(d)_double.dat +++ b/static/data/abs/beryllium_FCI_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 8.04 _ _ false diff --git a/static/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat b/static/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat index 264c3013..a8b0fd67 100644 --- a/static/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.22 _ _ false diff --git a/static/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat b/static/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat index ac6361fc..39614d3c 100644 --- a/static/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat +++ b/static/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.11 _ _ false diff --git a/static/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat b/static/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat index b42cdd2d..12fbd45e 100644 --- a/static/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.01 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 8.01 _ _ false diff --git a/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat index f64ee64c..99aa31e1 100644 --- a/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.20 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.20 _ _ false diff --git a/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat index 6b6e8108..bb8dcda3 100644 --- a/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.10 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.10 _ _ false diff --git a/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat index b84f792e..f913a38e 100644 --- a/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false + 1 1 S 1 1 D (\mathrm{R};double) 7.11 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat b/static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat index faa1b037..f28e7719 100644 --- a/static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.80 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.80 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat index e0fd50e3..2ac49366 100644 --- a/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.78 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat index b70e03e3..e18a9ec0 100644 --- a/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.75 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.75 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat index cbf9814a..cf865618 100644 --- a/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.74 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.74 _ _ false diff --git a/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat b/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat index f1d5a903..d24612a4 100644 --- a/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.73 74 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.73 74 _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat index e3cd30fb..e51a0288 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.68 76 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.68 76 _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat index 5f712b77..651fdb4a 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.67 75 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.67 75 _ false diff --git a/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat index 99887914..6bb08ac7 100644 --- a/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.63 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.63 _ _ false diff --git a/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat index 8b606b89..5a2671c4 100644 --- a/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.59 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.59 _ _ false diff --git a/static/data/abs/butadiene_FCI_6-31+G(d)_double.dat b/static/data/abs/butadiene_FCI_6-31+G(d)_double.dat index 2de6e5c4..01d9bcf1 100644 --- a/static/data/abs/butadiene_FCI_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_FCI_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.55 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.55 _ _ false diff --git a/static/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat index 12c83556..b7e5856c 100644 --- a/static/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.51 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.51 _ _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat index 9cd93f6f..80c77ec9 100644 --- a/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.75 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.75 _ _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat index 736b7a04..4e3b46e6 100644 --- a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.74 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.74 _ _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat index b6ea5265..0cf72666 100644 --- a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.70 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.70 _ _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat index 4426b859..5ff2e1b3 100644 --- a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.70 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.70 _ _ false diff --git a/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat index 24242494..aa0b4c42 100644 --- a/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.83 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.83 _ _ false diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat index 345c87e8..66ab71b3 100644 --- a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.82 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.82 _ _ false diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat index 8ceee6f8..aec0be13 100644 --- a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.78 _ _ false diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat index 87002f9e..69a4a7c2 100644 --- a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.78 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat index 11e3c2e3..7c0c30af 100644 --- a/static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.62 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.40 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.62 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat index 4de05383..4f41633d 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.36 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.65 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.36 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.65 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat index f657ceae..e755f5dc 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.50 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat index 095ea2d8..9bec658d 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.53 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.24 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.53 _ _ false diff --git a/static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat index c6444360..26f85139 100644 --- a/static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.10 0 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.23 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 3.10 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 3.23 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat index 68e4f517..656e4c44 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.11 0 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.28 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 3.11 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 3.28 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat index 879d8492..8ec522af 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.03 0 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.24 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 3.03 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 3.24 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat index 12b83f94..84d63b2c 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.05 0 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.26 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 3.05 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 3.26 0 _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat index 52146a2c..23043098 100644 --- a/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.29 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.51 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat index 585bc090..2bb3138d 100644 --- a/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.50 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat index 65e7fc1a..29a03394 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.32 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.32 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.52 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat index d6975d01..8eb3dfaf 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.24 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.52 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat index 306b0553..b613d892 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.13 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.45 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.13 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.45 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat index a09fd18f..b9033d78 100644 --- a/static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.69 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.69 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.86 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat index 2522b064..e8c2e009 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.63 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.63 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.87 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat index 6c3cda86..3bb1fbc2 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.57 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.87 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat index e971e33b..6254cf04 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.57 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.86 _ _ false diff --git a/static/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat index 5fe55376..56540171 100644 --- a/static/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.29 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.51 _ _ false diff --git a/static/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat index f675eb13..9d57f424 100644 --- a/static/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.50 _ _ false diff --git a/static/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat index dbf84ad5..797cba95 100644 --- a/static/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.06 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.06 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.40 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat index ddbfaba7..cac5bd76 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.33 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.33 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.54 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat index 2a494e3e..11ec86e6 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.26 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.26 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.54 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat index a42cdbd6..5793eb34 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.08 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.39 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.08 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.39 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat index 9d934475..2d027cf6 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.12 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.12 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.42 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat index 98e2fe65..c08fcde0 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.35 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.58 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.35 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.58 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat index bb6584d8..cc2980c2 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.28 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.60 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.28 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.60 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat index df26eede..74b3edd9 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.11 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.44 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.11 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.44 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat index ad927509..b9947f77 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.14 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.48 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.14 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.48 _ _ false diff --git a/static/data/abs/carbon_dimer_TBE_CBS_double.dat b/static/data/abs/carbon_dimer_TBE_CBS_double.dat index 75b7c8a4..f2da8a3e 100644 --- a/static/data/abs/carbon_dimer_TBE_CBS_double.dat +++ b/static/data/abs/carbon_dimer_TBE_CBS_double.dat @@ -9,4 +9,4 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g double 2.06 0 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ double 2.40 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.40 0 _ false diff --git a/static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat index 7b335fe7..9bef8525 100644 --- a/static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.49 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.49 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat index 0825d082..6babca8b 100644 --- a/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.23 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.23 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat index 1890a095..2572a92a 100644 --- a/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.17 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.17 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat index c448932a..5ca49af3 100644 --- a/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.17 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.17 _ _ false diff --git a/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat b/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat index b9139f87..11a22e61 100644 --- a/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.82 4 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.82 4 _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat index ec4dd176..2a1a0b1a 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.57 15 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.57 15 _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat index f204b61c..ee017e52 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.06 61 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.06 61 _ false diff --git a/static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat b/static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat index 22e54793..5cb896d3 100644 --- a/static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.39 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.39 _ _ false diff --git a/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat index 7de766bc..25ddb7e4 100644 --- a/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.39 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.39 _ _ false diff --git a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat index 411fba71..6247a1a5 100644 --- a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.07 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.07 _ _ false diff --git a/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat index 709242f0..68ef60cb 100644 --- a/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.50 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.50 _ _ false diff --git a/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat index 167a9d31..b11d3453 100644 --- a/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.20 _ _ false diff --git a/static/data/abs/ethylene_FCI_6-31+G(d)_double.dat b/static/data/abs/ethylene_FCI_6-31+G(d)_double.dat index 1a82ee07..45f99c11 100644 --- a/static/data/abs/ethylene_FCI_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_FCI_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.38 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.38 _ _ false diff --git a/static/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat index 950d1515..d262ac8c 100644 --- a/static/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.07 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.07 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat index 067ac2a1..f121efc9 100644 --- a/static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.51 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.51 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat index 9ad2ad9e..45569055 100644 --- a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.26 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat index 646a5005..b0c437ee 100644 --- a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.21 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.21 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat index 81d34a72..d506c54d 100644 --- a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.21 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.21 _ _ false diff --git a/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat index ca92804a..bf03ad6f 100644 --- a/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 14.35 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 14.35 _ _ false diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat index fe94b8da..74fb7089 100644 --- a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.42 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.42 _ _ false diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat index 2bb2f542..4feebcc2 100644 --- a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.04 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.04 _ _ false diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat index 77006698..f0698758 100644 --- a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.11 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.11 _ _ false diff --git a/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat index 7f0cefbf..5f67ec25 100644 --- a/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.57 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.57 _ _ false diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat index 97aa2afe..66533538 100644 --- a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.33 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.33 _ _ false diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat index 34651b2a..e069acb6 100644 --- a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.26 _ _ false diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat index 5a08da8e..a4d23160 100644 --- a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.26 _ _ false diff --git a/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat index ca1249e5..5fa4e155 100644 --- a/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.50 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.50 _ _ false diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat index 032d457e..75c3dd67 100644 --- a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.25 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.25 _ _ false diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat index eb1f5f2b..36c8dafe 100644 --- a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.20 _ _ false diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat index 349d99aa..ad07a935 100644 --- a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 13.20 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat index f372faeb..74c4759f 100644 --- a/static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.80 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.80 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat index 6da63c77..c9543e1f 100644 --- a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.38 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat index a2ffa31b..047bf1fe 100644 --- a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.26 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.26 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat index 0b73167d..9b7a9b89 100644 --- a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.27 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.27 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat index bfc31348..9ad22f88 100644 --- a/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.49 5 _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 11.49 5 _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat index 48bdd3af..cc28f9c0 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.22 4 _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 11.22 4 _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat index 3d2ba45c..51616261 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.19 34 _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 11.19 34 _ false diff --git a/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat index 20d9ffb8..839c3149 100644 --- a/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.86 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat index 59ccf36c..a8c7b910 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.87 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat index e075f9b3..b2723eed 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.44 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.44 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat index 8a2bc45c..b810e393 100644 --- a/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.10 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 11.10 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat index 7a1cee25..921116a9 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.78 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.78 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat index 20adec6e..1c6ebb27 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.80 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.80 _ _ false diff --git a/static/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat index 046dda2d..4afbe6f1 100644 --- a/static/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.86 _ _ false diff --git a/static/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat index 56076b8e..d9c8ea0a 100644 --- a/static/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.45 _ _ false diff --git a/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat index a5d0424e..134628c1 100644 --- a/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.86 _ _ false diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat index 91935e56..e8370c17 100644 --- a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.45 _ _ false diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat index 4531c699..3153df28 100644 --- a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.34 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.34 _ _ false diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat index b20905c3..53f1abae 100644 --- a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.35 _ _ false diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat index 094db404..cceee749 100644 --- a/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.84 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.84 _ _ false diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat index 230c9767..8487fa00 100644 --- a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.37 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.37 _ _ false diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat index 946e3d4e..4d66dc4d 100644 --- a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.25 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.25 _ _ false diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat index 497570a8..bb387335 100644 --- a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.26 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.26 _ _ false diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat index 7054d354..7a5a6aec 100644 --- a/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.87 _ _ false diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat index 9403a655..ee590142 100644 --- a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.40 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.40 _ _ false diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat index a0bdca2c..f7f43087 100644 --- a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.29 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.29 _ _ false diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat index 6cf388b6..89331262 100644 --- a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.30 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.30 _ _ false diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat index 76832d15..13138acb 100644 --- a/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.87 _ _ false diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat index 0e1dcb4c..9bb23b94 100644 --- a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.47 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.47 _ _ false diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat index ccb72662..613b7045 100644 --- a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.34 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.34 _ _ false diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat index 73b87c6a..cdecf862 100644 --- a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.36 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.36 _ _ 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 2a92fd44..c21d4166 100644 --- a/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.64 _ _ false 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.79 _ _ true - 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true + 1 1 A^\prime 4 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.37 _ _ false 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat index 2d9696b0..6385936b 100644 --- a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.71 _ _ false 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.65 _ _ true - 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.31 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3p) 7.31 _ _ true + 1 1 A^\prime 4 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/static/data/abs/formamide_CC3_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVQZ.dat index f36422c5..47a24567 100644 --- a/static/data/abs/formamide_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/formamide_CC3_aug-cc-pVQZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.78 _ _ true - 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true + 1 1 A^\prime 4 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.39 _ _ false 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat index 831c4f93..3c13fe29 100644 --- a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.68 _ _ false 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.64 _ _ true - 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true - 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.29 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3p) 7.29 _ _ true + 1 1 A^\prime 4 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.39 _ _ false 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/formamide_FCI_aug-cc-pVDZ.dat b/static/data/abs/formamide_FCI_aug-cc-pVDZ.dat index 4ff23911..54b21782 100644 --- a/static/data/abs/formamide_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_FCI_aug-cc-pVDZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.70 _ _ false 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.67 _ _ true - 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.64 _ _ true + 1 1 A^\prime 4 1 A^\prime (\pi \rightarrow \pi^\star) 7.64 _ _ true 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_exp.dat b/static/data/abs/formamide_exp.dat index 4f3aa96c..127be3c9 100644 --- a/static/data/abs/formamide_exp.dat +++ b/static/data/abs/formamide_exp.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.8 _ _ false 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.35 _ _ true - 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.37 _ _ true - 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.73 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3p) 7.73 _ _ true + 1 1 A^\prime 4 1 A^\prime (\pi \rightarrow \pi^\star) 7.37 _ _ true 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.2 _ _ false 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 6 _ _ true diff --git a/static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat b/static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat index 17434ab5..e4df1c45 100644 --- a/static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.58 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat index 7ddb0c77..416c0a09 100644 --- a/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.47 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.47 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat index 0045a43a..623899d4 100644 --- a/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.43 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.43 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat index afb6b1a5..72007b6d 100644 --- a/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.42 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.42 _ _ false diff --git a/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat b/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat index 205b21fa..0dbd5742 100644 --- a/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 0 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.74 0 _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat index cbc6fbe8..43904efd 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 1 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.70 1 _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat index 78f34396..5b5d029f 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 1 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.76 1 _ false diff --git a/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat b/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat index 07ce657f..1cf6f234 100644 --- a/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.24 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.24 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat index 93b7382e..8a95a6b2 100644 --- a/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.22 _ _ false diff --git a/static/data/abs/glyoxal_FCI_6-31+G(d)_double.dat b/static/data/abs/glyoxal_FCI_6-31+G(d)_double.dat index 56752684..53584c1d 100644 --- a/static/data/abs/glyoxal_FCI_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_FCI_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.60 _ _ false diff --git a/static/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat index 5c0d99e1..8225fa08 100644 --- a/static/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.48 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.48 _ _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat index 0ddb370f..f06b4ee2 100644 --- a/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.66 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.66 _ _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat index 1069b111..b212f573 100644 --- a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.56 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.56 _ _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat index ac95107b..93d36556 100644 --- a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.52 _ _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat index 20588e41..d357150a 100644 --- a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.52 _ _ false diff --git a/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat index 82d8700f..102c2ebd 100644 --- a/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.68 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.68 _ _ false diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat index cd477f08..718650d7 100644 --- a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.58 _ _ false diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat index 6053c659..c92c473d 100644 --- a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.55 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.55 _ _ false diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat index e251ae40..8669edd7 100644 --- a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.55 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.55 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat b/static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat index 3d12c3c4..6e0054ec 100644 --- a/static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.62 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.62 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat index 0aa07922..dfa37938 100644 --- a/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.61 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.61 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat index b457caf9..0a7c0c1a 100644 --- a/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.58 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat index 0a941de3..3eab89a1 100644 --- a/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.58 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat b/static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat index 3070406c..5262e45f 100644 --- a/static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.78 65 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.78 65 _ false diff --git a/static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat index bc187d6c..062f67fa 100644 --- a/static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.77 67 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.77 67 _ false diff --git a/static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat index 04b43344..bf7ac034 100644 --- a/static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.64 _ _ false diff --git a/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat index f5b9b87f..eee2674e 100644 --- a/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.67 _ _ false diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat index 727c9fe7..a1f8d25f 100644 --- a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.66 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.66 _ _ false diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat index b6d53808..7c67b2ef 100644 --- a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.64 _ _ false diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat index c020ff47..0ef3bc8b 100644 --- a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.64 _ _ false diff --git a/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat index 8b38ec6b..af64b41b 100644 --- a/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.70 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.70 _ _ false diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat index 30707d82..438a893c 100644 --- a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.69 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.69 _ _ false diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat index da923e51..31a2f46a 100644 --- a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.67 _ _ false diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat index 5873e25a..883f1b9d 100644 --- a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.67 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat index dabc4a95..15a5e4a7 100644 --- a/static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.93 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.93 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat index b19d9a4d..d5755466 100644 --- a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.88 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.88 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat index a589ac6f..1f65b498 100644 --- a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.78 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat index d0662dad..dd0a229d 100644 --- a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.79 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat index c6b0634b..e02d0eda 100644 --- a/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.73 2 _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.73 2 _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat index 9b096053..ace74e0a 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 4 _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.75 4 _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat index d6711f11..d5517732 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.74 2 _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.74 2 _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat index 08db3c7b..0ca15086 100644 --- a/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.26 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat index cde1cf87..126cef48 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.26 _ _ false diff --git a/static/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat index fd897b18..5fc668ff 100644 --- a/static/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.86 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.86 _ _ false diff --git a/static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat index b86b7dbf..d9024172 100644 --- a/static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.84 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.84 _ _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat index ad800f1c..afe59fcb 100644 --- a/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.92 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.92 _ _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat index 5fffc211..d0e65d90 100644 --- a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.88 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.88 _ _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat index a237e6ca..8221aa51 100644 --- a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.78 _ _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat index 583b55f8..4f3d6bcb 100644 --- a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.79 _ _ false diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat index 22407b79..0a3fe3e6 100644 --- a/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.94 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.94 _ _ false diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat index ed9441f5..9d1e8328 100644 --- a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.90 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.90 _ _ false diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat index b5466769..aa65e47a 100644 --- a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.80 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.80 _ _ false diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat index 1ac1afd4..72516287 100644 --- a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.81 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat index 2b92be96..596f540f 100644 --- a/static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.55 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.55 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat index afb4d27f..1332d95c 100644 --- a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.46 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.46 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat index 026ab80f..864f9987 100644 --- a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.34 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.34 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat index 3dbe028a..40fedbbd 100644 --- a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.36 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.36 _ _ false diff --git a/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat index 2e89efd8..2e792a52 100644 --- a/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.28 0 _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.28 0 _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat index 1bd3adf6..3c9b74a8 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.25 0 _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.25 0 _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat index ccc4092e..4ba2571b 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.23 0 _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.23 0 _ false diff --git a/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat index 36ce160d..002bfbf2 100644 --- a/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.51 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat index 2f036aba..203e255f 100644 --- a/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.54 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.54 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat index 18601895..8a08eb6c 100644 --- a/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.42 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.42 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat index 7a71d5c8..973c7344 100644 --- a/static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.81 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat index 5ab3f022..aa5c6fe6 100644 --- a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.76 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.76 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat index 4cf92036..b9fbef94 100644 --- a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.80 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.80 _ _ false diff --git a/static/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat index 0230a305..001d8c2b 100644 --- a/static/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.51 _ _ false diff --git a/static/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat index b0ea6c95..375d3a91 100644 --- a/static/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.40 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.40 _ _ false diff --git a/static/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat index 488a2efd..70c5f192 100644 --- a/static/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.32 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.32 _ _ false diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat index 0ed82a6a..23c21e37 100644 --- a/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.56 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.56 _ _ false diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat index 31a1a06b..739d95ad 100644 --- a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.46 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.46 _ _ false diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat index 9eb2630d..cccbd472 100644 --- a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.35 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.35 _ _ false diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat index da81e075..4ac3d729 100644 --- a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.37 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.37 _ _ false diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat index 4abae1f0..c6a74ff1 100644 --- a/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.58 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.58 _ _ false diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat index 6a5a3387..22b490fe 100644 --- a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.48 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.48 _ _ false diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat index 8ab1e589..77361652 100644 --- a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.38 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.38 _ _ false diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat index 31de8a27..6f281757 100644 --- a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.40 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.40 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat b/static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat index 36327476..c4a861cc 100644 --- a/static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.06 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.91 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 8.06 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.91 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat index 5774728f..2d2f8232 100644 --- a/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.91 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.85 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 7.91 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.85 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat index 9623d6d6..745ddfaf 100644 --- a/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.80 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 7.80 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat index 988dafa1..d430dcad 100644 --- a/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.81 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 7.81 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false diff --git a/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat b/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat index 47692695..08e1a01b 100644 --- a/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 9.27 7 _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.88 73 _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 9.27 7 _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.88 73 _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat index c0aac4f9..7ac3f8de 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 9.17 28 _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 72 _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 9.17 28 _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 72 _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat index 205df29a..f5175eec 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\mathrm{V};double) 9.17 12.0 _ true - 1 1 A_g 3 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.69 71.0 _ true + 1 1 A_g 3 1 A_g (\mathrm{V};double) 9.17 12.0 _ true + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.69 71.0 _ true diff --git a/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat index c6dcd151..4c65dac4 100644 --- a/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.25 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.12 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 8.25 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.12 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat index 7ef51ff2..bb4bc752 100644 --- a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.12 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.07 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 8.12 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.07 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat index 3cc46b0e..4331406c 100644 --- a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.00 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 8.04 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.00 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat index 0d4524a4..6dc253b3 100644 --- a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.00 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 8.04 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.00 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat index a5cedf5f..f4a054cd 100644 --- a/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.27 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.16 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 8.27 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.16 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat index c42fd465..afd04d4f 100644 --- a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.15 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.12 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 8.15 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.12 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat index 4d3f1a08..92f5d746 100644 --- a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 8.07 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat index 1deeda2c..992f3c4d 100644 --- a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};double) 8.07 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false diff --git a/static/data/abs/pyrazine_TBE_CBS_double.dat b/static/data/abs/pyrazine_TBE_CBS_double.dat index 0aba6156..7d03bf6e 100644 --- a/static/data/abs/pyrazine_TBE_CBS_double.dat +++ b/static/data/abs/pyrazine_TBE_CBS_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g double 8.04 12 _ false - 1 1 A_g 3 1 A_g double 8.69 71 _ false + 1 1 A_g 3 1 A_g double 8.04 12 _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.69 71 _ false diff --git a/static/data/abs/pyrazine_TBE_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_TBE_aug-cc-pVTZ_double.dat index f14818e3..37e142be 100644 --- a/static/data/abs/pyrazine_TBE_aug-cc-pVTZ_double.dat +++ b/static/data/abs/pyrazine_TBE_aug-cc-pVTZ_double.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\mathrm{V};double) 8.04 12.0 _ true - 1 1 A_g 3 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.69 71.0 _ true + 1 1 A_g 3 1 A_g (\mathrm{V};double) 8.04 12.0 _ true + 1 1 A_g 4 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.69 71.0 _ true diff --git a/static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat b/static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat index d0174b1b..8b469db5 100644 --- a/static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.86 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.00 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.54 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.86 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.00 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.54 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat index d73672ac..77f3eeb4 100644 --- a/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.95 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.47 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.79 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 5.95 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.47 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat index 0125d7f1..4a742f16 100644 --- a/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.68 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.85 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.39 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.68 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 5.85 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.39 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat index e5b85d09..6a664591 100644 --- a/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.69 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.85 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.39 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.69 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 5.85 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.39 _ _ false diff --git a/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat b/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat index 5532a89b..eb53f2dd 100644 --- a/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 1 _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.64 0 _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.35 5 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.22 1 _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 7.64 0 _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 7.35 5 _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat index abcdfa3f..719f48d3 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 1 _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.62 2 _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.33 5 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.22 1 _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 7.62 2 _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 7.33 5 _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat index 44637dbb..64c27cd3 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.19 1 _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.60 1 _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.34 6 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 6.19 1 _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 7.60 1 _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 7.34 6 _ false diff --git a/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat b/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat index 346206f1..c8f9b319 100644 --- a/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.86 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat index ffa0e176..62e197b1 100644 --- a/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 5.86 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat index 5eb07fb2..ce7ff584 100644 --- a/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.75 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.25 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.63 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.75 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.25 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.63 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat index 6c24a8d6..b3eeb552 100644 --- a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.70 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.22 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.58 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.70 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.22 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.58 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat index d7592e0d..7b1f8918 100644 --- a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.60 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.14 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.51 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.60 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.14 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.51 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat index 2ec40cf0..dc2c2b2b 100644 --- a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.61 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.15 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.51 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.61 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.15 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.51 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat index f14e6507..ce4417bb 100644 --- a/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.82 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.30 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.69 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.82 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.30 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.69 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat index 35787692..b0a76fa8 100644 --- a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.27 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.64 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.78 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.27 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.64 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat index b20b3a89..319bf8f8 100644 --- a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.68 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.20 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.57 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.68 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.20 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.57 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat index eda5577b..920dd258 100644 --- a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.69 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.20 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.57 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};double) 4.69 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.20 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.57 _ _ false