From 514d5e419268018d649a2806710c31dc1d0851b2 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 23 Jul 2020 17:27:44 +0200 Subject: [PATCH] Add QUEST#5 data --- .../aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat | 29 ++++++++++++++++++ .../aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat | 28 +++++++++++++++++ .../aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat | 28 +++++++++++++++++ .../abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat | 29 ++++++++++++++++++ .../aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat | 21 +++++++++++++ .../aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat | 29 ++++++++++++++++++ .../aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat | 21 +++++++++++++ .../abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat | 29 ++++++++++++++++++ .../aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat | 29 ++++++++++++++++++ ...halene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 29 ++++++++++++++++++ .../aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat | 24 +++++++++++++++ .../abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat | 23 ++++++++++++++ .../abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat | 23 ++++++++++++++ .../abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat | 23 ++++++++++++++ .../data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat | 23 ++++++++++++++ .../data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat | 24 +++++++++++++++ .../abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat | 20 +++++++++++++ .../abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat | 23 ++++++++++++++ .../abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat | 19 ++++++++++++ .../abs/benzoquinone_CCSD_aug-cc-pVTZ.dat | 23 ++++++++++++++ .../abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat | 23 ++++++++++++++ .../abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat | 23 ++++++++++++++ ...uinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 23 ++++++++++++++ ...nzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 23 ++++++++++++++ .../abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat | 23 ++++++++++++++ .../benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat | 18 +++++++++++ .../abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat | 24 +++++++++++++++ ...clopentadienethione_ADC(2)_aug-cc-pVTZ.dat | 16 ++++++++++ ...opentadienethione_ADC(2.5)_aug-cc-pVTZ.dat | 16 ++++++++++ ...clopentadienethione_ADC(3)_aug-cc-pVTZ.dat | 19 ++++++++++++ .../cyclopentadienethione_CC2_aug-cc-pVTZ.dat | 16 ++++++++++ .../cyclopentadienethione_CC3_aug-cc-pVTZ.dat | 19 ++++++++++++ ...opentadienethione_CCCSDT-3_aug-cc-pVTZ.dat | 13 ++++++++ ...lopentadienethione_CCSD(2)_aug-cc-pVTZ.dat | 16 ++++++++++ ...opentadienethione_CCSDR(3)_aug-cc-pVTZ.dat | 13 ++++++++ ...cyclopentadienethione_CCSD_aug-cc-pVTZ.dat | 16 ++++++++++ ...clopentadienethione_CIS(D)_aug-cc-pVTZ.dat | 16 ++++++++++ ...lopentadienethione_SCS-CC2_aug-cc-pVTZ.dat | 16 ++++++++++ ...thione_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 16 ++++++++++ ...ienethione_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 16 ++++++++++ ...lopentadienethione_SOS-CC2_aug-cc-pVTZ.dat | 16 ++++++++++ ...entadienethione_STEOM-CCSD_aug-cc-pVTZ.dat | 15 ++++++++++ ...lopentadienethione_TBE(FC)_aug-cc-pVTZ.dat | 19 ++++++++++++ .../cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat | 16 ++++++++++ ...cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat | 16 ++++++++++ .../cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat | 19 ++++++++++++ .../abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat | 16 ++++++++++ .../abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat | 19 ++++++++++++ ...cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat | 13 ++++++++ .../cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat | 16 ++++++++++ ...cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat | 13 ++++++++ .../cyclopentadienone_CCSD_aug-cc-pVTZ.dat | 16 ++++++++++ .../cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat | 16 ++++++++++ .../cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat | 16 ++++++++++ ...ienone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 16 ++++++++++ ...ntadienone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 16 ++++++++++ .../cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat | 16 ++++++++++ ...clopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat | 15 ++++++++++ .../cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat | 19 ++++++++++++ .../abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat | 16 ++++++++++ .../abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat | 16 ++++++++++ .../abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat | 16 ++++++++++ .../data/abs/hexatriene_CC2_aug-cc-pVTZ.dat | 16 ++++++++++ .../data/abs/hexatriene_CC3_aug-cc-pVTZ.dat | 16 ++++++++++ .../abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat | 14 +++++++++ .../abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat | 16 ++++++++++ .../abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat | 14 +++++++++ .../data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat | 16 ++++++++++ .../abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat | 16 ++++++++++ .../abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat | 16 ++++++++++ ...triene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 16 ++++++++++ ...hexatriene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 16 ++++++++++ .../abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat | 16 ++++++++++ .../abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat | 14 +++++++++ .../abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat | 16 ++++++++++ .../data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat | 19 ++++++++++++ .../abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat | 19 ++++++++++++ .../data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat | 19 ++++++++++++ static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat | 19 ++++++++++++ static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat | 19 ++++++++++++ .../abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat | 15 ++++++++++ .../abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat | 19 ++++++++++++ .../abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat | 15 ++++++++++ .../data/abs/maleimide_CCSD_aug-cc-pVTZ.dat | 19 ++++++++++++ .../data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat | 19 ++++++++++++ .../abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat | 19 ++++++++++++ ...eimide_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 19 ++++++++++++ .../maleimide_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 19 ++++++++++++ .../abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat | 19 ++++++++++++ .../abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat | 16 ++++++++++ .../abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat | 19 ++++++++++++ .../abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat | 30 +++++++++++++++++++ .../abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat | 29 ++++++++++++++++++ .../abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat | 29 ++++++++++++++++++ .../data/abs/naphthalene_CC2_aug-cc-pVTZ.dat | 30 +++++++++++++++++++ .../data/abs/naphthalene_CC3_aug-cc-pVTZ.dat | 30 +++++++++++++++++++ .../abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat | 22 ++++++++++++++ .../abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat | 30 +++++++++++++++++++ .../abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat | 22 ++++++++++++++ .../data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat | 30 +++++++++++++++++++ .../abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat | 30 +++++++++++++++++++ .../abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat | 30 +++++++++++++++++++ ...halene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 30 +++++++++++++++++++ ...aphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 30 +++++++++++++++++++ .../abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat | 30 +++++++++++++++++++ .../abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat | 30 +++++++++++++++++++ .../data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat | 14 +++++++++ .../abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat | 14 +++++++++ .../data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat | 15 ++++++++++ static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat | 14 +++++++++ static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat | 15 ++++++++++ .../abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat | 13 ++++++++ .../data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat | 14 +++++++++ .../abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat | 12 ++++++++ static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat | 14 +++++++++ .../data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat | 14 +++++++++ .../data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat | 14 +++++++++ ...troxyl_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 14 +++++++++ .../nitroxyl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 14 +++++++++ .../data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat | 14 +++++++++ .../abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat | 14 +++++++++ .../data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat | 15 ++++++++++ .../streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat | 12 ++++++++ ...streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat | 12 ++++++++ .../streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat | 12 ++++++++ ...streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat | 11 +++++++ .../streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat | 12 ++++++++ ...streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat | 11 +++++++ .../streptocyanine-c3_CCSD_aug-cc-pVTZ.dat | 12 ++++++++ .../streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat | 12 ++++++++ .../streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat | 12 ++++++++ ...ine-c3_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 12 ++++++++ ...cyanine-c3_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 12 ++++++++ .../streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat | 12 ++++++++ ...reptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat | 12 ++++++++ .../streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat | 12 ++++++++ .../streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat | 12 ++++++++ ...streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat | 12 ++++++++ .../streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat | 12 ++++++++ ...streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat | 11 +++++++ .../streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat | 12 ++++++++ ...streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat | 11 +++++++ .../streptocyanine-c5_CCSD_aug-cc-pVTZ.dat | 12 ++++++++ .../streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat | 12 ++++++++ .../streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat | 12 ++++++++ ...ine-c5_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 12 ++++++++ ...cyanine-c5_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 12 ++++++++ .../streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat | 12 ++++++++ ...reptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat | 11 +++++++ .../streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat | 12 ++++++++ .../data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat | 12 ++++++++ .../data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat | 11 +++++++ .../abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat | 11 +++++++ .../abs/thioacrolein_CCSD_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat | 12 ++++++++ ...rolein_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 12 ++++++++ ...ioacrolein_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat | 12 ++++++++ .../thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat | 12 ++++++++ 170 files changed, 2938 insertions(+) create mode 100644 static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat diff --git a/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2ff98743 --- /dev/null +++ b/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.07 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 2.76 _ _ false + 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.93 _ _ false diff --git a/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8b022b41 --- /dev/null +++ b/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,28 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false + 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.88 _ _ false diff --git a/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5df5a187 --- /dev/null +++ b/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,28 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.71 _ _ false + 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.42 _ _ false + 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ false diff --git a/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7ff7bbde --- /dev/null +++ b/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 2.73 _ _ false + 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.00 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.94 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..095e075c --- /dev/null +++ b/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.61 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bcc6d3ad --- /dev/null +++ b/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.62 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.49 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.58 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.75 _ _ false + 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.57 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.74 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.72 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.98 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.22 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..829ea999 --- /dev/null +++ b/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ab16785a --- /dev/null +++ b/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.44 _ _ false + 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.45 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false + 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2d38c6cf --- /dev/null +++ b/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.52 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.11 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.13 _ _ false + 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.20 _ _ false diff --git a/static/data/abs/aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4907b8c6 --- /dev/null +++ b/static/data/abs/aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.68 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false + 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.02 _ _ false diff --git a/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..32380691 --- /dev/null +++ b/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.92 _ _ false + 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false diff --git a/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3c6b6ed1 --- /dev/null +++ b/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false diff --git a/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6dbab65c --- /dev/null +++ b/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2bd55c88 --- /dev/null +++ b/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false diff --git a/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1df2faa1 --- /dev/null +++ b/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false diff --git a/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bc78b9f7 --- /dev/null +++ b/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.03 85.3 _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 84.1 _ false + 1 1 A_g 1 1 A_g (\mathrm{V};double) 6.02 0.0 _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 88.6 _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 88.4 0.471 false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.75 79.8 0.001 false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.01 76.2 _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 74.8 _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.34 83.5 _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.02 86.6 _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.02 96.0 _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.01 95.6 _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 97.7 _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 97.9 _ false diff --git a/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..210cb1ec --- /dev/null +++ b/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};double) 6.85 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.55 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false diff --git a/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..754e17dd --- /dev/null +++ b/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.44 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.80 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.50 _ _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.32 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false diff --git a/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2783a873 --- /dev/null +++ b/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false diff --git a/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a5525bc4 --- /dev/null +++ b/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.31 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.80 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.17 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.37 _ _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false diff --git a/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..138c6537 --- /dev/null +++ b/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.60 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false diff --git a/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bc3245f5 --- /dev/null +++ b/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.46 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false diff --git a/static/data/abs/benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7ddceacf --- /dev/null +++ b/static/data/abs/benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false diff --git a/static/data/abs/benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9f4b3f17 --- /dev/null +++ b/static/data/abs/benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.37 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.69 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.08 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.52 _ _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false diff --git a/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..27e9ec22 --- /dev/null +++ b/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.48 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.49 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.77 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.59 _ _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.45 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.47 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false diff --git a/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b001e4b3 --- /dev/null +++ b/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false diff --git a/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b24fcd04 --- /dev/null +++ b/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 2.82 85.3 _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.96 84.1 _ false + 1 1 A_g 1 1 A_g (\mathrm{V};double) 4.57 0.0 _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.58 88.6 _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 88.4 0.471 false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.79 79.8 0.001 false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 5.95 76.2 _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.35 74.8 _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.38 83.5 _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 7.22 86.6 _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 2.58 96.0 _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.72 95.6 _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 3.12 97.7 _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 97.9 _ false diff --git a/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8dfd2c90 --- /dev/null +++ b/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false diff --git a/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b22a751a --- /dev/null +++ b/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f24f1f00 --- /dev/null +++ b/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.42 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};double) 2.34 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.42 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 4.19 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.36 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.33 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};double) 2.35 _ _ false diff --git a/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cad86dac --- /dev/null +++ b/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false diff --git a/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7da58b8d --- /dev/null +++ b/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 87.2 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 85.3 0.000 false + 1 1 A_1 1 1 B_1 (\mathrm{V};double) 4.40 1.1 0.000 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 89.2 0.378 false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 5.89 51.7 0.003 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 97.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 97.1 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 98.1 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.39 4.2 _ false diff --git a/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..762fe875 --- /dev/null +++ b/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false diff --git a/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ba3edaa5 --- /dev/null +++ b/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false diff --git a/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fcdb8631 --- /dev/null +++ b/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false diff --git a/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ba214a95 --- /dev/null +++ b/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false diff --git a/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1290a0bc --- /dev/null +++ b/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false diff --git a/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..956a8ba3 --- /dev/null +++ b/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false diff --git a/static/data/abs/cyclopentadienethione_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..130511ab --- /dev/null +++ b/static/data/abs/cyclopentadienethione_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false diff --git a/static/data/abs/cyclopentadienethione_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..165ccb61 --- /dev/null +++ b/static/data/abs/cyclopentadienethione_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false diff --git a/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ff09e613 --- /dev/null +++ b/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.46 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a1e0e3bb --- /dev/null +++ b/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false diff --git a/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3ac1ae30 --- /dev/null +++ b/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.70 87.2 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.63 85.3 0.000 false + 1 1 A_1 1 1 B_1 (\mathrm{V};double) 3.16 1.1 0.000 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 89.2 0.378 false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 5.43 51.7 0.003 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.47 97.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.88 97.1 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.51 98.1 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};double) 3.13 4.2 _ false diff --git a/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..273ef6be --- /dev/null +++ b/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false diff --git a/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b672fe18 --- /dev/null +++ b/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..80a7ac5c --- /dev/null +++ b/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};double) 4.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};double) 4.59 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.32 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.30 _ _ false diff --git a/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2b7d5a8f --- /dev/null +++ b/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..da8719c7 --- /dev/null +++ b/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 88.5 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 91.2 0.004 false + 1 1 A_1 1 1 B_1 (\mathrm{V};double) 6.12 3.1 0.000 false + 1 1 A_1 2 1 A_1 (\mathrm{V};double) 7.10 49.9 0.131 false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 73.6 0.090 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 98.0 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 96.9 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 98.2 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};double) 6.05 10.0 _ false diff --git a/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..625f57f6 --- /dev/null +++ b/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ false diff --git a/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..37e6d7d4 --- /dev/null +++ b/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..42d0083b --- /dev/null +++ b/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false diff --git a/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b7b292f2 --- /dev/null +++ b/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false diff --git a/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..33ffcff8 --- /dev/null +++ b/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.21 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.23 _ _ false diff --git a/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4bb44cd9 --- /dev/null +++ b/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.23 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.21 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/cyclopentadienone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8764e538 --- /dev/null +++ b/static/data/abs/cyclopentadienone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false diff --git a/static/data/abs/cyclopentadienone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cd874517 --- /dev/null +++ b/static/data/abs/cyclopentadienone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.36 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false diff --git a/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f7719dd5 --- /dev/null +++ b/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d1778d27 --- /dev/null +++ b/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false diff --git a/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ac3125ef --- /dev/null +++ b/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.94 88.5 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.58 91.2 0.004 false + 1 1 A_1 1 1 B_1 (\mathrm{V};double) 5.02 3.1 0.000 false + 1 1 A_1 2 1 A_1 (\mathrm{V};double) 6.00 49.9 0.131 false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 73.6 0.090 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.29 98.0 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.65 96.9 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 98.2 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.91 10.0 _ false diff --git a/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f601b7f0 --- /dev/null +++ b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.21 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false diff --git a/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f5420280 --- /dev/null +++ b/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.23 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.13 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.14 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false diff --git a/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0496e0f8 --- /dev/null +++ b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.24 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.24 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false diff --git a/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1c118c59 --- /dev/null +++ b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false diff --git a/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f9596fc6 --- /dev/null +++ b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 92.2 1.115 false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 65.3 _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.01 93.6 0.009 false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.08 93.5 _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 97.9 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 98.3 _ false diff --git a/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8d76a1d6 --- /dev/null +++ b/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false diff --git a/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7e45edc8 --- /dev/null +++ b/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false diff --git a/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e504c953 --- /dev/null +++ b/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.14 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false diff --git a/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d0cafd30 --- /dev/null +++ b/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false diff --git a/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f798a03d --- /dev/null +++ b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false diff --git a/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4384f0d5 --- /dev/null +++ b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false diff --git a/static/data/abs/hexatriene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..559da95a --- /dev/null +++ b/static/data/abs/hexatriene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.14 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false diff --git a/static/data/abs/hexatriene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3ad7a77e --- /dev/null +++ b/static/data/abs/hexatriene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.24 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.26 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false diff --git a/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b587fe8f --- /dev/null +++ b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.82 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.19 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.22 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false diff --git a/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a9cc95f9 --- /dev/null +++ b/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.07 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false diff --git a/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..864a4a10 --- /dev/null +++ b/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 92.2 1.115 false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 65.3 _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.79 93.6 0.009 false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 93.5 _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 97.9 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 98.3 _ false diff --git a/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..be931218 --- /dev/null +++ b/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.49 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false diff --git a/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..df7f4e55 --- /dev/null +++ b/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) #NOM ? _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..49fbf141 --- /dev/null +++ b/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.60 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false diff --git a/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..73f2fca2 --- /dev/null +++ b/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.49 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false diff --git a/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5324ebc4 --- /dev/null +++ b/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.02 87.6 0.000 false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 85.9 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 88.2 0.025 false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 89.1 0.373 false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.01 89.1 0.034 false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.01 96.3 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 98.4 _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 96.9 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 96.1 _ false diff --git a/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..404a9c6f --- /dev/null +++ b/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.11 _ _ false diff --git a/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..52dd1b9c --- /dev/null +++ b/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.32 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.38 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false diff --git a/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b6b9652f --- /dev/null +++ b/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.08 _ _ false diff --git a/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3725de11 --- /dev/null +++ b/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.26 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false diff --git a/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..31bbcc00 --- /dev/null +++ b/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.50 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.47 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.55 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1e58f59d --- /dev/null +++ b/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.03 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.31 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false diff --git a/static/data/abs/maleimide_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..679c7407 --- /dev/null +++ b/static/data/abs/maleimide_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.01 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false diff --git a/static/data/abs/maleimide_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..02997ebb --- /dev/null +++ b/static/data/abs/maleimide_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.31 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.19 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false diff --git a/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e4d7fd42 --- /dev/null +++ b/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.39 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.31 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.21 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.39 _ _ false diff --git a/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5ab5e798 --- /dev/null +++ b/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false diff --git a/static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a5222481 --- /dev/null +++ b/static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.80 87.6 0.000 false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.52 85.9 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 88.2 0.025 false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 89.1 0.373 false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.20 89.1 0.034 false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.57 96.3 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.74 98.4 _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 96.9 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.32 96.1 _ false diff --git a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e37256ac --- /dev/null +++ b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.33 _ _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false diff --git a/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ba7ab037 --- /dev/null +++ b/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1937f145 --- /dev/null +++ b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.20 _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.14 _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 2.92 _ _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.68 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ false diff --git a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..76b6f9c4 --- /dev/null +++ b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false diff --git a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3ab0d35f --- /dev/null +++ b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 85.8 _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 90.3 _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 92.7 _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 84.7 _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.02 92.5 _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 90.6 _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.01 91.9 _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 90.2 _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 87.5 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 71.5 _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false diff --git a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..249a0c86 --- /dev/null +++ b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false diff --git a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e094bcda --- /dev/null +++ b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.55 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.33 _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.54 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.34 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.29 _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.39 _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.57 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ false diff --git a/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1297d425 --- /dev/null +++ b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false diff --git a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dc27a5a1 --- /dev/null +++ b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.07 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.54 _ _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false diff --git a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..70415dcd --- /dev/null +++ b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.58 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ false diff --git a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2d522713 --- /dev/null +++ b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.39 _ _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false diff --git a/static/data/abs/naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1c416c76 --- /dev/null +++ b/static/data/abs/naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.22 _ _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ false diff --git a/static/data/abs/naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..be467dbf --- /dev/null +++ b/static/data/abs/naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.22 _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.47 _ _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..90abcc7c --- /dev/null +++ b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3a2e9796 --- /dev/null +++ b/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 85.8 _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 90.3 _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.65 92.7 _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 84.7 _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 6.09 92.5 _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 90.6 _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 6.33 91.9 _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 90.2 _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 87.5 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 71.5 _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false diff --git a/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6f0d0692 --- /dev/null +++ b/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.54 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false diff --git a/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..08641213 --- /dev/null +++ b/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..454de3b0 --- /dev/null +++ b/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 2.55 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.29 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.53 _ _ false diff --git a/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..08dbf38b --- /dev/null +++ b/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.55 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f657d3dd --- /dev/null +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 93.2 0.000 false + 1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 5.26 0.3 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.01 92.4 0.038 false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.00 99.2 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 98.5 _ false diff --git a/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2792245c --- /dev/null +++ b/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 5.51 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false diff --git a/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0a4ac36a --- /dev/null +++ b/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f33b4410 --- /dev/null +++ b/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false diff --git a/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5d3588d5 --- /dev/null +++ b/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8182b233 --- /dev/null +++ b/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.46 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false diff --git a/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d2316322 --- /dev/null +++ b/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.20 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false diff --git a/static/data/abs/nitroxyl_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dd5f87f2 --- /dev/null +++ b/static/data/abs/nitroxyl_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.18 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/nitroxyl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a78a35d4 --- /dev/null +++ b/static/data/abs/nitroxyl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false diff --git a/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a07981ae --- /dev/null +++ b/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false diff --git a/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4398fcb8 --- /dev/null +++ b/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.36 _ _ false diff --git a/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..624ee756 --- /dev/null +++ b/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 1.74 93.2 0.000 false + 1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 4.33 0.3 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.27 92.4 0.038 false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.88 99.2 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.5 _ false diff --git a/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..af93bb5d --- /dev/null +++ b/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false diff --git a/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bf276da1 --- /dev/null +++ b/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3418272e --- /dev/null +++ b/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.21 _ _ false diff --git a/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7aabd7aa --- /dev/null +++ b/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false diff --git a/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0083b37e --- /dev/null +++ b/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 87.2 0.755 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 98.0 _ false diff --git a/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..611d8e67 --- /dev/null +++ b/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false diff --git a/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bc7cc212 --- /dev/null +++ b/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false diff --git a/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f977f0b7 --- /dev/null +++ b/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false diff --git a/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..383cbcb9 --- /dev/null +++ b/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false diff --git a/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ab4e6d6c --- /dev/null +++ b/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false diff --git a/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..59483e8b --- /dev/null +++ b/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false diff --git a/static/data/abs/streptocyanine-c3_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f3701166 --- /dev/null +++ b/static/data/abs/streptocyanine-c3_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.33 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false diff --git a/static/data/abs/streptocyanine-c3_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..49571dc3 --- /dev/null +++ b/static/data/abs/streptocyanine-c3_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false diff --git a/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ff65386e --- /dev/null +++ b/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false diff --git a/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ad05a232 --- /dev/null +++ b/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.41 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false diff --git a/static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..320198f1 --- /dev/null +++ b/static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 87.2 0.755 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 98.0 _ false diff --git a/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..826f16e8 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false diff --git a/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..011d5a66 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8fea1694 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false diff --git a/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6667b7db --- /dev/null +++ b/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false diff --git a/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d2792a04 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 85.8 1.182 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 97.7 _ false diff --git a/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9ea038ac --- /dev/null +++ b/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false diff --git a/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dc65dad5 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false diff --git a/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d25681c0 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false diff --git a/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ed48e1e8 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false diff --git a/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..84af2316 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.21 _ _ false diff --git a/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cf8a14ae --- /dev/null +++ b/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false diff --git a/static/data/abs/streptocyanine-c5_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7d8e2fd0 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.31 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false diff --git a/static/data/abs/streptocyanine-c5_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..76555ad7 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false diff --git a/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3ad82944 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false diff --git a/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6d3ff769 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false diff --git a/static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..32df32f1 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 85.8 1.182 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.47 97.7 _ false diff --git a/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f914990c --- /dev/null +++ b/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false diff --git a/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..39a5df77 --- /dev/null +++ b/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..19278f66 --- /dev/null +++ b/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false diff --git a/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b446763d --- /dev/null +++ b/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false diff --git a/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f63c8aad --- /dev/null +++ b/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 86.4 0.000 false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.02 96.9 _ false diff --git a/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2530e9ab --- /dev/null +++ b/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false diff --git a/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..13515336 --- /dev/null +++ b/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false diff --git a/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0f9ad6b2 --- /dev/null +++ b/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false diff --git a/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..25ef60bc --- /dev/null +++ b/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false diff --git a/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9066306d --- /dev/null +++ b/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false diff --git a/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..547f9649 --- /dev/null +++ b/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false diff --git a/static/data/abs/thioacrolein_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ab866815 --- /dev/null +++ b/static/data/abs/thioacrolein_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false diff --git a/static/data/abs/thioacrolein_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c55a038c --- /dev/null +++ b/static/data/abs/thioacrolein_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false diff --git a/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..624e38b1 --- /dev/null +++ b/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.29 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false diff --git a/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..27310def --- /dev/null +++ b/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false diff --git a/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5ae3c125 --- /dev/null +++ b/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 2.11 86.4 0.000 false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 1.91 96.9 _ false