From 9b57d183199b07352c87148166564a8a4790b03c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 22 May 2020 12:14:45 +0200 Subject: [PATCH] Fix initial state --- .../abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat | 4 ++-- .../abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat | 4 ++-- .../abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 4 ++-- .../abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 4 ++-- .../abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 4 ++-- .../acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat | 4 ++-- .../data/abs/acetaldehyde_CC3_6-31+G(d).dat | 4 ++-- .../data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat | 4 ++-- .../data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat | 4 ++-- .../abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../data/abs/acetaldehyde_CCSDT_6-31+G(d).dat | 4 ++-- .../abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat | 4 ++-- .../abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat | 4 ++-- .../abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat | 4 ++-- .../abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat | 4 ++-- .../abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- .../acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat | 4 ++-- .../abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/acetaldehyde_TBE_CBS.dat | 4 ++-- .../abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat | 4 ++-- .../abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/acetaldehyde_exp.dat | 4 ++-- .../data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat | 10 ++++----- .../data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat | 10 ++++----- static/data/abs/acetylene_CC2_aug-cc-pVTZ.dat | 10 ++++----- .../abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat | 10 ++++----- .../abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat | 10 ++++----- .../abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat | 10 ++++----- .../abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat | 10 ++++----- .../abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat | 10 ++++----- .../abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat | 10 ++++----- .../abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat | 10 ++++----- .../abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat | 10 ++++----- static/data/abs/acetylene_CC3_6-31+G(d).dat | 10 ++++----- static/data/abs/acetylene_CC3_aug-cc-pVDZ.dat | 10 ++++----- static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat | 10 ++++----- .../abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat | 4 ++-- .../abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/acetylene_CCSDTQ_6-31+G(d).dat | 8 +++---- .../data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat | 10 ++++----- .../data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat | 10 ++++----- static/data/abs/acetylene_CCSDT_6-31+G(d).dat | 10 ++++----- .../data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat | 10 ++++----- .../data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat | 10 ++++----- .../data/abs/acetylene_CCSD_aug-cc-pVTZ.dat | 10 ++++----- .../data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat | 10 ++++----- .../abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat | 10 ++++----- .../abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat | 10 ++++----- .../abs/acetylene_TBE(FC)_aug-cc-pVTZ.dat | 10 ++++----- static/data/abs/acetylene_TBE_CBS.dat | 10 ++++----- .../data/abs/acetylene_exFCI_aug-cc-pVDZ.dat | 10 ++++----- .../data/abs/acetylene_exFCI_aug-cc-pVTZ.dat | 10 ++++----- static/data/abs/acetylene_exp.dat | 10 ++++----- .../data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat | 16 +++++++------- static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat | 16 +++++++------- .../data/abs/acrolein_CC3(FC)_6-31+G(d).dat | 16 +++++++------- .../data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat | 16 +++++++------- .../data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat | 16 +++++++------- .../data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat | 16 +++++++------- .../abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat | 16 +++++++------- static/data/abs/acrolein_CC3_6-31+G(d).dat | 16 +++++++------- static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat | 16 +++++++------- static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat | 16 +++++++------- .../abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat | 8 +++---- .../data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat | 8 +++---- static/data/abs/acrolein_CCSDT_6-31+G(d).dat | 16 +++++++------- .../data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat | 14 ++++++------ .../data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat | 16 +++++++------- .../data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat | 14 ++++++------ static/data/abs/acrolein_FCI_6-31+G(d).dat | 8 +++---- .../data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat | 16 +++++++------- .../abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat | 12 +++++----- .../data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat | 16 +++++++------- static/data/abs/acrolein_TBE_CBS.dat | 16 +++++++------- static/data/abs/acrolein_exp.dat | 6 ++--- .../data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat | 18 +++++++-------- static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat | 18 +++++++-------- .../data/abs/butadiene_CC3(FC)_6-31+G(d).dat | 18 +++++++-------- .../abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat | 18 +++++++-------- .../abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat | 18 +++++++-------- .../abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat | 18 +++++++-------- .../abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- .../abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat | 18 +++++++-------- static/data/abs/butadiene_CC3_6-31+G(d).dat | 18 +++++++-------- static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat | 18 +++++++-------- static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat | 18 +++++++-------- .../abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat | 12 +++++----- .../abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat | 10 ++++----- .../data/abs/butadiene_CCSDTQ_6-31+G(d).dat | 12 +++++----- static/data/abs/butadiene_CCSDT_6-31+G(d).dat | 18 +++++++-------- .../data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat | 18 +++++++-------- .../data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat | 10 ++++----- .../data/abs/butadiene_CCSD_aug-cc-pVTZ.dat | 18 +++++++-------- .../data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat | 18 +++++++-------- static/data/abs/butadiene_FCI_6-31+G(d).dat | 10 ++++----- .../data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat | 18 +++++++-------- .../abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat | 16 +++++++------- .../abs/butadiene_TBE(FC)_aug-cc-pVTZ.dat | 18 +++++++-------- static/data/abs/butadiene_TBE_CBS.dat | 18 +++++++-------- static/data/abs/butadiene_exp.dat | 14 ++++++------ .../carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat | 22 +++++++++---------- .../carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat | 22 +++++++++---------- .../abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat | 22 +++++++++---------- .../carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat | 22 +++++++++---------- .../carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat | 22 +++++++++---------- .../carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat | 22 +++++++++---------- .../carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat | 22 +++++++++---------- .../carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat | 22 +++++++++---------- .../carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat | 22 +++++++++---------- .../carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat | 22 +++++++++---------- ...arbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat | 22 +++++++++---------- ...arbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat | 22 +++++++++---------- ...arbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat | 22 +++++++++---------- .../abs/carbon_monoxide_CC3_6-31+G(d).dat | 22 +++++++++---------- .../abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat | 22 +++++++++---------- .../abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat | 22 +++++++++---------- .../abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat | 22 +++++++++---------- .../carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat | 12 +++++----- .../carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat | 12 +++++----- .../carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat | 20 ++++++++--------- .../abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat | 20 ++++++++--------- .../carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat | 20 ++++++++--------- .../carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat | 20 ++++++++--------- .../abs/carbon_monoxide_CCSDT_6-31+G(d).dat | 20 ++++++++--------- .../abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat | 20 ++++++++--------- .../abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat | 20 ++++++++--------- .../abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat | 20 ++++++++--------- .../abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat | 22 +++++++++---------- .../carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat | 22 +++++++++---------- .../carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat | 22 +++++++++---------- ...carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat | 22 +++++++++---------- .../carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat | 22 +++++++++---------- static/data/abs/carbon_monoxide_TBE_CBS.dat | 22 +++++++++---------- .../abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat | 22 +++++++++---------- .../abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat | 20 ++++++++--------- .../abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat | 22 +++++++++---------- static/data/abs/carbon_monoxide_exp.dat | 22 +++++++++---------- .../abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat | 8 +++---- .../abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat | 8 +++---- .../abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat | 8 +++---- .../cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat | 8 +++---- .../cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat | 8 +++---- .../cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat | 8 +++---- .../cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat | 8 +++---- .../cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat | 8 +++---- .../cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat | 8 +++---- ...cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat | 8 +++---- .../data/abs/cyanoacetylene_CC3_6-31+G(d).dat | 8 +++---- .../abs/cyanoacetylene_CC3_aug-cc-pV5Z.dat | 8 +++---- .../abs/cyanoacetylene_CC3_aug-cc-pVDZ.dat | 8 +++---- .../abs/cyanoacetylene_CC3_aug-cc-pVQZ.dat | 8 +++---- .../abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat | 8 +++---- .../cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat | 4 ++-- .../cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat | 4 ++-- .../abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat | 4 ++-- .../abs/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat | 4 ++-- .../abs/cyanoacetylene_CCSDT_6-31+G(d).dat | 8 +++---- .../abs/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat | 8 +++---- .../abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat | 8 +++---- .../abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat | 8 +++---- .../abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat | 8 +++---- .../data/abs/cyanoacetylene_FCI_6-31+G(d).dat | 8 +++---- .../abs/cyanoacetylene_FCI_aug-cc-pVDZ.dat | 8 +++---- .../abs/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat | 8 +++---- .../cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat | 8 +++---- .../cyanoacetylene_TBE(FC)_aug-cc-pVTZ.dat | 8 +++---- static/data/abs/cyanoacetylene_TBE_CBS.dat | 8 +++---- static/data/abs/cyanoacetylene_exp.dat | 4 ++-- .../cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat | 8 +++---- .../abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat | 8 +++---- .../cyanoformaldehyde_CC3(FC)_6-31+G(d).dat | 8 +++---- .../cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 8 +++---- .../cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 8 +++---- .../cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 8 +++---- ...yanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat | 8 +++---- ...yanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat | 8 +++---- .../abs/cyanoformaldehyde_CC3_6-31+G(d).dat | 8 +++---- .../abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat | 8 +++---- .../abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat | 8 +++---- ...cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat | 4 ++-- .../cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 4 ++-- .../abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat | 8 +++---- .../cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat | 8 +++---- .../cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat | 4 ++-- .../cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat | 8 +++---- .../cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat | 8 +++---- .../abs/cyanoformaldehyde_FCI_6-31+G(d).dat | 6 ++--- .../cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat | 8 +++---- ...anoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat | 8 +++---- .../cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat | 8 +++---- static/data/abs/cyanoformaldehyde_TBE_CBS.dat | 8 +++---- static/data/abs/cyanoformaldehyde_exp.dat | 2 +- .../data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat | 6 ++--- static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat | 6 ++--- .../data/abs/cyanogen_CC3(FC)_6-31+G(d).dat | 6 ++--- .../data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat | 6 ++--- .../data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat | 6 ++--- .../data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat | 6 ++--- .../data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat | 6 ++--- .../abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat | 6 ++--- .../abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat | 6 ++--- .../abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat | 6 ++--- static/data/abs/cyanogen_CC3_6-31+G(d).dat | 6 ++--- static/data/abs/cyanogen_CC3_aug-cc-pV5Z.dat | 6 ++--- static/data/abs/cyanogen_CC3_aug-cc-pVDZ.dat | 6 ++--- static/data/abs/cyanogen_CC3_aug-cc-pVQZ.dat | 6 ++--- static/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat | 6 ++--- .../abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat | 6 ++--- .../data/abs/cyanogen_CCSDTQ_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/cyanogen_CCSDT_6-31+G(d).dat | 6 ++--- .../data/abs/cyanogen_CCSDT_aug-cc-pVDZ.dat | 6 ++--- .../data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat | 6 ++--- static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat | 6 ++--- .../data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat | 6 ++--- static/data/abs/cyanogen_FCI_6-31+G(d).dat | 6 ++--- static/data/abs/cyanogen_FCI_aug-cc-pVDZ.dat | 6 ++--- .../abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat | 6 ++--- .../data/abs/cyanogen_TBE(FC)_aug-cc-pVTZ.dat | 6 ++--- static/data/abs/cyanogen_TBE_CBS.dat | 6 ++--- static/data/abs/cyanogen_exp.dat | 6 ++--- .../abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat | 8 +++---- .../data/abs/diacetylene_CC2_aug-cc-pVTZ.dat | 8 +++---- .../abs/diacetylene_CC3(FC)_6-31+G(d).dat | 8 +++---- .../abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat | 8 +++---- .../abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat | 8 +++---- .../abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat | 8 +++---- .../abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat | 8 +++---- .../abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat | 8 +++---- .../abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat | 8 +++---- .../diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat | 8 +++---- static/data/abs/diacetylene_CC3_6-31+G(d).dat | 8 +++---- .../data/abs/diacetylene_CC3_aug-cc-pV5Z.dat | 8 +++---- .../data/abs/diacetylene_CC3_aug-cc-pVDZ.dat | 8 +++---- .../data/abs/diacetylene_CC3_aug-cc-pVQZ.dat | 8 +++---- .../data/abs/diacetylene_CC3_aug-cc-pVTZ.dat | 8 +++---- .../abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat | 4 ++-- .../abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/diacetylene_CCSDTQ_6-31+G(d).dat | 6 ++--- .../abs/diacetylene_CCSDTQ_aug-cc-pVDZ.dat | 4 ++-- .../data/abs/diacetylene_CCSDT_6-31+G(d).dat | 8 +++---- .../abs/diacetylene_CCSDT_aug-cc-pVDZ.dat | 8 +++---- .../abs/diacetylene_CCSDT_aug-cc-pVTZ.dat | 6 ++--- .../data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat | 8 +++---- .../abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat | 8 +++---- static/data/abs/diacetylene_FCI_6-31+G(d).dat | 8 +++---- .../data/abs/diacetylene_FCI_aug-cc-pVDZ.dat | 8 +++---- .../abs/diacetylene_NEVPT2_aug-cc-pVTZ.dat | 8 +++---- .../diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat | 8 +++---- .../abs/diacetylene_TBE(FC)_aug-cc-pVTZ.dat | 8 +++---- static/data/abs/diacetylene_TBE_CBS.dat | 8 +++---- static/data/abs/diacetylene_exp.dat | 8 +++---- .../abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat | 22 +++++++++---------- .../abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat | 22 +++++++++---------- .../data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat | 22 +++++++++---------- .../abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat | 22 +++++++++---------- .../abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat | 22 +++++++++---------- .../abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat | 22 +++++++++---------- .../abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat | 22 +++++++++---------- .../abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat | 22 +++++++++---------- .../abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat | 22 +++++++++---------- .../abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat | 22 +++++++++---------- .../dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat | 22 +++++++++---------- .../dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat | 22 +++++++++---------- .../dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat | 22 +++++++++---------- static/data/abs/dinitrogen_CC3_6-31+G(d).dat | 22 +++++++++---------- .../data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat | 22 +++++++++---------- .../data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat | 22 +++++++++---------- .../data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat | 22 +++++++++---------- .../abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat | 14 ++++++------ .../abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat | 12 +++++----- .../abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat | 22 +++++++++---------- .../data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat | 22 +++++++++---------- .../abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat | 22 +++++++++---------- .../abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat | 22 +++++++++---------- .../data/abs/dinitrogen_CCSDT_6-31+G(d).dat | 22 +++++++++---------- .../data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat | 22 +++++++++---------- .../data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat | 18 +++++++-------- .../data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat | 22 +++++++++---------- .../data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat | 22 +++++++++---------- .../abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat | 22 +++++++++---------- .../abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat | 22 +++++++++---------- .../abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat | 22 +++++++++---------- .../abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat | 22 +++++++++---------- static/data/abs/dinitrogen_TBE_CBS.dat | 22 +++++++++---------- .../data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat | 22 +++++++++---------- .../data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat | 22 +++++++++---------- .../data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat | 22 +++++++++---------- static/data/abs/dinitrogen_exp.dat | 20 ++++++++--------- .../data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat | 12 +++++----- .../data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat | 12 +++++----- static/data/abs/formamide_CC2_aug-cc-pVTZ.dat | 12 +++++----- .../abs/formamide_CC3(FC)_aug-cc-pVDZ.dat | 12 +++++----- .../abs/formamide_CC3(FC)_aug-cc-pVQZ.dat | 12 +++++----- .../abs/formamide_CC3(FC)_aug-cc-pVTZ.dat | 12 +++++----- .../abs/formamide_CC3(Full)_aug-cc-pVQZ.dat | 12 +++++----- static/data/abs/formamide_CC3_6-31+G(d).dat | 6 ++--- static/data/abs/formamide_CC3_aug-cc-pVDZ.dat | 12 +++++----- static/data/abs/formamide_CC3_aug-cc-pVTZ.dat | 12 +++++----- .../abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat | 8 +++---- .../abs/formamide_CCSDT-3_aug-cc-pVTZ.dat | 8 +++---- static/data/abs/formamide_CCSDT_6-31+G(d).dat | 6 ++--- .../data/abs/formamide_CCSDT_aug-cc-pVDZ.dat | 12 +++++----- .../data/abs/formamide_CCSDT_aug-cc-pVTZ.dat | 6 ++--- .../data/abs/formamide_CCSD_aug-cc-pVTZ.dat | 12 +++++----- .../data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat | 12 +++++----- .../abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat | 12 +++++----- .../abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat | 8 +++---- .../abs/formamide_TBE(FC)_aug-cc-pVTZ.dat | 12 +++++----- static/data/abs/formamide_TBE_CBS.dat | 12 +++++----- .../data/abs/formamide_exFCI_aug-cc-pVDZ.dat | 10 ++++----- .../data/abs/formamide_exFCI_aug-cc-pVTZ.dat | 8 +++---- static/data/abs/formamide_exp.dat | 12 +++++----- .../data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat | 16 +++++++------- static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat | 16 +++++++------- static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat | 18 +++++++-------- .../data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat | 18 +++++++-------- .../data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat | 18 +++++++-------- .../data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat | 18 +++++++-------- .../data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat | 18 +++++++-------- .../abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat | 18 +++++++-------- .../abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat | 18 +++++++-------- static/data/abs/glyoxal_CC3_6-31+G(d).dat | 18 +++++++-------- static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat | 18 +++++++-------- static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat | 18 +++++++-------- .../data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat | 8 +++---- .../data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat | 10 ++++----- static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat | 10 ++++----- static/data/abs/glyoxal_CCSDT_6-31+G(d).dat | 18 +++++++-------- static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat | 18 +++++++-------- static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat | 18 +++++++-------- static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat | 16 +++++++------- .../data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat | 16 +++++++------- static/data/abs/glyoxal_FCI_6-31+G(d).dat | 8 +++---- .../data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat | 18 +++++++-------- .../abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat | 14 ++++++------ .../data/abs/glyoxal_TBE(FC)_aug-cc-pVTZ.dat | 18 +++++++-------- static/data/abs/glyoxal_TBE_CBS.dat | 18 +++++++-------- static/data/abs/glyoxal_exp.dat | 14 ++++++------ .../data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat | 14 ++++++------ static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat | 16 +++++++------- .../data/abs/imidazole_CC3(FC)_6-31+G(d).dat | 16 +++++++------- .../abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat | 16 +++++++------- .../abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat | 16 +++++++------- .../abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat | 16 +++++++------- static/data/abs/imidazole_CC3_6-31+G(d).dat | 16 +++++++------- static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat | 16 +++++++------- static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat | 16 +++++++------- .../abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat | 8 +++---- .../abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat | 8 +++---- static/data/abs/imidazole_CCSDT_6-31+G(d).dat | 16 +++++++------- .../data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat | 12 +++++----- .../data/abs/imidazole_CCSD_aug-cc-pVTZ.dat | 16 +++++++------- .../data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat | 16 +++++++------- .../data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat | 16 +++++++------- .../abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat | 16 +++++++------- .../abs/imidazole_TBE(FC)_aug-cc-pVTZ.dat | 16 +++++++------- static/data/abs/imidazole_TBE_CBS.dat | 16 +++++++------- static/data/abs/imidazole_exp.dat | 4 ++-- .../abs/methanimine_ADC(2)_aug-cc-pVTZ.dat | 4 ++-- .../abs/methanimine_ADC(3)_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/methanimine_CC2_aug-cc-pVTZ.dat | 4 ++-- .../abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat | 4 ++-- .../abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat | 4 ++-- .../abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat | 4 ++-- .../abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat | 4 ++-- .../abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat | 4 ++-- .../abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat | 4 ++-- .../methanimine_CC3(Full)_d-aug-cc-pVQZ.dat | 4 ++-- static/data/abs/methanimine_CC3_6-31+G(d).dat | 4 ++-- .../data/abs/methanimine_CC3_aug-cc-pVDZ.dat | 4 ++-- .../data/abs/methanimine_CC3_aug-cc-pVTZ.dat | 4 ++-- .../abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../data/abs/methanimine_CCSDTQ_6-31+G(d).dat | 4 ++-- .../abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat | 4 ++-- .../abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/methanimine_CCSDT_6-31+G(d).dat | 4 ++-- .../abs/methanimine_CCSDT_aug-cc-pVDZ.dat | 4 ++-- .../abs/methanimine_CCSDT_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/methanimine_CCSD_aug-cc-pVTZ.dat | 4 ++-- .../abs/methanimine_CIS(D)_aug-cc-pVTZ.dat | 4 ++-- .../abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat | 4 ++-- .../methanimine_STEOM-CCSD_aug-cc-pVTZ.dat | 4 ++-- .../abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/methanimine_TBE_CBS.dat | 4 ++-- .../abs/methanimine_exFCI_aug-cc-pVDZ.dat | 4 ++-- .../abs/methanimine_exFCI_aug-cc-pVTZ.dat | 4 ++-- .../abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat | 8 +++---- .../abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat | 10 ++++----- .../abs/nitrosomethane_CC2_aug-cc-pVTZ.dat | 8 +++---- .../nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat | 10 ++++----- .../nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat | 10 ++++----- .../nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat | 10 ++++----- .../nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat | 10 ++++----- .../data/abs/nitrosomethane_CC3_6-31+G(d).dat | 8 +++---- .../abs/nitrosomethane_CC3_aug-cc-pVDZ.dat | 10 ++++----- .../abs/nitrosomethane_CC3_aug-cc-pVTZ.dat | 10 ++++----- .../nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat | 4 ++-- .../nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat | 6 ++--- .../abs/nitrosomethane_CCSDT_6-31+G(d).dat | 8 +++---- .../abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat | 10 ++++----- .../abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat | 8 +++---- .../abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat | 8 +++---- .../abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat | 8 +++---- .../nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat | 8 +++---- .../nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat | 8 +++---- .../nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat | 10 ++++----- static/data/abs/nitrosomethane_TBE_CBS.dat | 10 ++++----- .../abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat | 10 ++++----- .../abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat | 10 ++++----- static/data/abs/nitrosomethane_exp.dat | 2 +- .../data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat | 8 +++---- static/data/abs/propynal_CC2_aug-cc-pVTZ.dat | 8 +++---- .../data/abs/propynal_CC3(FC)_6-31+G(d).dat | 8 +++---- .../data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat | 8 +++---- .../data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat | 8 +++---- .../data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat | 8 +++---- .../abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat | 8 +++---- .../abs/propynal_CC3(Full)_aug-cc-pVQZ.dat | 8 +++---- static/data/abs/propynal_CC3_6-31+G(d).dat | 8 +++---- static/data/abs/propynal_CC3_aug-cc-pVDZ.dat | 8 +++---- static/data/abs/propynal_CC3_aug-cc-pVTZ.dat | 8 +++---- .../abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/propynal_CCSDT_6-31+G(d).dat | 8 +++---- .../data/abs/propynal_CCSDT_aug-cc-pVDZ.dat | 8 +++---- .../data/abs/propynal_CCSDT_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat | 8 +++---- .../data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat | 8 +++---- static/data/abs/propynal_FCI_6-31+G(d).dat | 8 +++---- .../data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat | 8 +++---- .../abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat | 8 +++---- .../data/abs/propynal_TBE(FC)_aug-cc-pVTZ.dat | 8 +++---- static/data/abs/propynal_TBE_CBS.dat | 8 +++---- static/data/abs/propynal_exp.dat | 4 ++-- .../abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat | 4 ++-- .../abs/thiopropynal_CC3(FC)_6-31+G(d).dat | 4 ++-- .../abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat | 4 ++-- .../abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat | 4 ++-- .../abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat | 4 ++-- .../thiopropynal_CC3(Full)_aug-cc-pVQZ.dat | 4 ++-- .../data/abs/thiopropynal_CC3_6-31+G(d).dat | 4 ++-- .../data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat | 4 ++-- .../data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat | 4 ++-- .../abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../data/abs/thiopropynal_CCSDT_6-31+G(d).dat | 4 ++-- .../abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat | 4 ++-- .../abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat | 2 +- .../abs/thiopropynal_CCSD_aug-cc-pVTZ.dat | 4 ++-- .../abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/thiopropynal_FCI_6-31+G(d).dat | 2 +- .../abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat | 4 ++-- .../thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat | 4 ++-- .../abs/thiopropynal_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/thiopropynal_TBE_CBS.dat | 4 ++-- static/data/abs/thiopropynal_exp.dat | 4 ++-- .../fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat | 2 +- .../data/fluo/acetylene_CC2_aug-cc-pVTZ.dat | 2 +- .../fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- .../fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat | 2 +- .../fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../acetylene_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- .../acetylene_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/acetylene_CC3_6-31+G(d).dat | 2 +- .../data/fluo/acetylene_CC3_aug-cc-pVDZ.dat | 2 +- .../data/fluo/acetylene_CC3_aug-cc-pVTZ.dat | 2 +- .../fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../data/fluo/acetylene_CCSDTQ_6-31+G(d).dat | 2 +- .../fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat | 2 +- .../fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat | 2 +- .../data/fluo/acetylene_CCSDT_6-31+G(d).dat | 2 +- .../data/fluo/acetylene_CCSDT_aug-cc-pVDZ.dat | 2 +- .../data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat | 2 +- .../data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat | 2 +- .../fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- .../fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../fluo/acetylene_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/acetylene_TBE_CBS.dat | 2 +- .../data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat | 2 +- .../data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat | 2 +- .../cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat | 2 +- .../fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat | 2 +- .../cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../fluo/cyanoacetylene_CC3_6-31+G(d).dat | 2 +- .../fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat | 2 +- .../fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat | 2 +- .../fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat | 2 +- .../cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat | 2 +- .../cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat | 2 +- .../fluo/cyanoacetylene_CCSDT_6-31+G(d).dat | 2 +- .../fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat | 2 +- .../fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat | 2 +- .../fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat | 2 +- .../cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../fluo/cyanoacetylene_FCI_6-31+G(d).dat | 2 +- .../fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat | 2 +- .../cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat | 2 +- .../cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/cyanoacetylene_TBE(FC).dat | 2 +- static/data/fluo/cyanoacetylene_TBE.dat | 2 +- .../data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat | 2 +- .../data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat | 2 +- .../fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat | 2 +- .../fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- .../fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/cyanogen_CC3_6-31+G(d).dat | 2 +- static/data/fluo/cyanogen_CC3_aug-cc-pV5Z.dat | 2 +- static/data/fluo/cyanogen_CC3_aug-cc-pVDZ.dat | 2 +- static/data/fluo/cyanogen_CC3_aug-cc-pVQZ.dat | 2 +- static/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat | 2 +- .../fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat | 2 +- .../data/fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/fluo/cyanogen_CCSDT_6-31+G(d).dat | 2 +- .../data/fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat | 2 +- .../data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat | 2 +- .../data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat | 2 +- .../data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/cyanogen_FCI_6-31+G(d).dat | 2 +- static/data/fluo/cyanogen_FCI_aug-cc-pVDZ.dat | 2 +- .../fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/fluo/cyanogen_TBE(FC).dat | 2 +- static/data/fluo/cyanogen_TBE.dat | 2 +- .../fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat | 2 +- .../fluo/diazomethane_CC2_aug-cc-pVTZ.dat | 2 +- .../fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../diazomethane_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- .../data/fluo/diazomethane_CC3_6-31+G(d).dat | 2 +- .../fluo/diazomethane_CC3_aug-cc-pVDZ.dat | 2 +- .../fluo/diazomethane_CC3_aug-cc-pVTZ.dat | 2 +- .../diazomethane_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../fluo/diazomethane_CCSDT_6-31+G(d).dat | 2 +- .../fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat | 2 +- .../fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat | 2 +- .../fluo/diazomethane_CCSD_aug-cc-pVTZ.dat | 2 +- .../fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- .../diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_TBE_CBS.dat | 2 +- .../fluo/diazomethane_exFCI_aug-cc-pVDZ.dat | 2 +- .../fluo/diazomethane_exFCI_aug-cc-pVTZ.dat | 2 +- .../fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat | 2 +- .../fluo/formaldehyde_CC2_aug-cc-pVTZ.dat | 2 +- .../fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- .../formaldehyde_CC3(Full)_aug-cc-pV5Z.dat | 2 +- .../formaldehyde_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- .../formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- .../data/fluo/formaldehyde_CC3_6-31+G(d).dat | 2 +- .../fluo/formaldehyde_CC3_aug-cc-pVDZ.dat | 2 +- .../fluo/formaldehyde_CC3_aug-cc-pVTZ.dat | 2 +- .../formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../fluo/formaldehyde_CCSDTQ_6-31+G(d).dat | 2 +- .../fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat | 2 +- .../fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat | 2 +- .../fluo/formaldehyde_CCSDT_6-31+G(d).dat | 2 +- .../fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat | 2 +- .../fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat | 2 +- .../fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat | 2 +- .../fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- .../formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_TBE_CBS.dat | 2 +- .../fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat | 2 +- .../fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat | 2 +- .../data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat | 2 +- .../data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/ketene_CC3_6-31+G(d).dat | 2 +- static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat | 2 +- static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat | 2 +- .../data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CCSDT_6-31+G(d).dat | 2 +- static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat | 2 +- .../data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- .../fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_TBE_CBS.dat | 2 +- static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat | 2 +- .../nitrosomethane_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../nitrosomethane_ADC(3)_aug-cc-pVTZ.dat | 2 +- .../fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat | 2 +- .../nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat | 2 +- .../nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat | 2 +- .../nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat | 2 +- .../nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat | 2 +- .../fluo/nitrosomethane_CC3_6-31+G(d).dat | 2 +- .../fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat | 2 +- .../fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat | 2 +- .../nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat | 2 +- .../fluo/nitrosomethane_CCSDT_6-31+G(d).dat | 2 +- .../fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat | 2 +- .../fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat | 2 +- .../fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat | 2 +- .../nitrosomethane_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat | 2 +- .../nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/nitrosomethane_TBE_CBS.dat | 2 +- .../fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat | 2 +- .../fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat | 2 +- 649 files changed, 2684 insertions(+), 2684 deletions(-) diff --git a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat index 74345436..aaccf78d 100644 --- a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat index 6659a2b4..b80978ce 100644 --- a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false diff --git a/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat index 572ae258..7f8907c2 100644 --- a/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 8c1025f2..6c0811db 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 707c860f..f8cdc56d 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat index b295e870..ee65cf99 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat index 4907641d..c28dd76c 100644 --- a/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3_6-31+G(d).dat b/static/data/abs/acetaldehyde_CC3_6-31+G(d).dat index d57ba213..9142f117 100644 --- a/static/data/abs/acetaldehyde_CC3_6-31+G(d).dat +++ b/static/data/abs/acetaldehyde_CC3_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.04 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat index 265699ad..750a8ac6 100644 --- a/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat index 0733e795..ab338deb 100644 --- a/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index f80a84aa..fbc86e0e 100644 --- a/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 36afb2d4..26e6c529 100644 --- a/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat b/static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat index 726c1f9a..c0c1e89e 100644 --- a/static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat +++ b/static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.02 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat index a810b13e..5ca4a6b5 100644 --- a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat index dac1dbb3..31997ddd 100644 --- a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.94 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat index 2a536551..4d9a7f54 100644 --- a/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat index b5aa6537..404e9ca3 100644 --- a/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index ea96a4b8..3f76a2ba 100644 --- a/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 4d5300b0..4583d915 100644 --- a/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat index 7ac9dd51..215b49a1 100644 --- a/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 97.9 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 97.9 _ false diff --git a/static/data/abs/acetaldehyde_TBE_CBS.dat b/static/data/abs/acetaldehyde_TBE_CBS.dat index 12268c5b..66d0ba6e 100644 --- a/static/data/abs/acetaldehyde_TBE_CBS.dat +++ b/static/data/abs/acetaldehyde_TBE_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 97.9 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 97.9 _ false diff --git a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat index 770958d8..a086f7e2 100644 --- a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.98 _ _ false diff --git a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat index df496ad7..898e4c49 100644 --- a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.0 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.0 _ _ false diff --git a/static/data/abs/acetaldehyde_exp.dat b/static/data/abs/acetaldehyde_exp.dat index 1108e96d..6670794d 100644 --- a/static/data/abs/acetaldehyde_exp.dat +++ b/static/data/abs/acetaldehyde_exp.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat index 3cddc6b5..857d0bc7 100644 --- a/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false diff --git a/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat index 03b19f53..ad3778ed 100644 --- a/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.06 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.06 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false diff --git a/static/data/abs/acetylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CC2_aug-cc-pVTZ.dat index 2632d975..8e0165b8 100644 --- a/static/data/abs/acetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CC2_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.59 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.29 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.59 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.29 _ _ false diff --git a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat index 4ba29d8c..dbc619b6 100644 --- a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.51 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.51 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.13 _ _ false diff --git a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat index 235c8b40..802bea40 100644 --- a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.41 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.41 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false diff --git a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat index 61bb8704..d6109e97 100644 --- a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false diff --git a/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat index a15587a0..21a6a07b 100644 --- a/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.41 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.41 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false diff --git a/static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat index 31eb3100..8dd37fcc 100644 --- a/static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.08 _ _ false diff --git a/static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat index 10117627..69f5778e 100644 --- a/static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false diff --git a/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat index 81605aa8..ff13822c 100644 --- a/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.08 _ _ false diff --git a/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat index 5e4c8943..3ad99673 100644 --- a/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false diff --git a/static/data/abs/acetylene_CC3_6-31+G(d).dat b/static/data/abs/acetylene_CC3_6-31+G(d).dat index 2f2b3e19..76954507 100644 --- a/static/data/abs/acetylene_CC3_6-31+G(d).dat +++ b/static/data/abs/acetylene_CC3_6-31+G(d).dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.72 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.72 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false diff --git a/static/data/abs/acetylene_CC3_aug-cc-pVDZ.dat b/static/data/abs/acetylene_CC3_aug-cc-pVDZ.dat index 1d88e140..1fb0fc7f 100644 --- a/static/data/abs/acetylene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_CC3_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.51 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.48 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.51 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.13 _ _ false diff --git a/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat index ed1ab8fc..91942346 100644 --- a/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.07 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.07 _ _ false diff --git a/static/data/abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat index 2317b33e..5d3534ba 100644 --- a/static/data/abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false diff --git a/static/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat index 113f752a..61be21b4 100644 --- a/static/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false diff --git a/static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat b/static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat index ea42f141..b6ed9667 100644 --- a/static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.73 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.73 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false diff --git a/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat index bf3368c0..5ad73c86 100644 --- a/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.52 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.52 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.14 _ _ false diff --git a/static/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat index fd6ba5d9..1cad83d4 100644 --- a/static/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false diff --git a/static/data/abs/acetylene_CCSDT_6-31+G(d).dat b/static/data/abs/acetylene_CCSDT_6-31+G(d).dat index f52749e2..834ae4a7 100644 --- a/static/data/abs/acetylene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/acetylene_CCSDT_6-31+G(d).dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.73 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.73 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false diff --git a/static/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat index 087fca92..090b48f4 100644 --- a/static/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.52 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.52 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.14 _ _ false diff --git a/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat index 1dbe9baa..2c5f91ce 100644 --- a/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false diff --git a/static/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat index 9f72c032..5b33841d 100644 --- a/static/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.15 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.48 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.15 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.48 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 _ _ false diff --git a/static/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat index 34af115e..eba4e8d4 100644 --- a/static/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.62 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.62 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.31 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.62 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.31 _ _ false diff --git a/static/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat index 7a952f77..4ca45dca 100644 --- a/static/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false diff --git a/static/data/abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat index abab5f9f..3702a4d0 100644 --- a/static/data/abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ false diff --git a/static/data/abs/acetylene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_TBE(FC)_aug-cc-pVTZ.dat index fe0be4b9..7e84e58a 100644 --- a/static/data/abs/acetylene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 96.5 _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 93.3 _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 99.2 _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 99.0 _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 98.8 _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 96.5 _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 93.3 _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 99.2 _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 99.0 _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 98.8 _ false diff --git a/static/data/abs/acetylene_TBE_CBS.dat b/static/data/abs/acetylene_TBE_CBS.dat index 6d5d270d..53515995 100644 --- a/static/data/abs/acetylene_TBE_CBS.dat +++ b/static/data/abs/acetylene_TBE_CBS.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 96.5 _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 93.3 _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.56 99.2 _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 99.0 _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 98.8 _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 96.5 _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 93.3 _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.56 99.2 _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 99.0 _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 98.8 _ false diff --git a/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat index 7671b926..885c71c8 100644 --- a/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.20 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.51 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.20 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.51 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.14 _ _ false diff --git a/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat index 95aa30a7..faa3d427 100644 --- a/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.10 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.44 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.44 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.08 _ _ false diff --git a/static/data/abs/acetylene_exp.dat b/static/data/abs/acetylene_exp.dat index 55c748d8..dc84069f 100644 --- a/static/data/abs/acetylene_exp.dat +++ b/static/data/abs/acetylene_exp.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.1 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.2 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.2 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.0 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.1 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.1 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.2 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.2 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.0 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.1 _ _ false diff --git a/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat index 590c1023..e9d7c0b9 100644 --- a/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.68 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.33 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false diff --git a/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat index c7d7a898..72c1917c 100644 --- a/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.40 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.40 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 _ _ false diff --git a/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat b/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat index 981eebcf..6a21aa9a 100644 --- a/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false diff --git a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat index 3eaefa01..eaeb2750 100644 --- a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false diff --git a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat index e647753f..1a72a812 100644 --- a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.75 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.77 _ _ false - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.11 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.20 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.11 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat index bb3e8e30..782193bc 100644 --- a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.07 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.07 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.61 _ _ false diff --git a/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat index 18136451..fb2235b5 100644 --- a/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.76 _ _ false - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.11 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.11 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.62 _ _ false diff --git a/static/data/abs/acrolein_CC3_6-31+G(d).dat b/static/data/abs/acrolein_CC3_6-31+G(d).dat index 0ddb52cc..ba86f67a 100644 --- a/static/data/abs/acrolein_CC3_6-31+G(d).dat +++ b/static/data/abs/acrolein_CC3_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat index c192c2c9..cfabd04a 100644 --- a/static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat index 4ab37af0..dbd98116 100644 --- a/static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.74 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.07 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.07 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.61 _ _ false diff --git a/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat index 08aa58ee..9b3b7a0a 100644 --- a/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.94 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 _ _ false diff --git a/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat index 78ffbeb2..44a47d80 100644 --- a/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.89 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.15 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.15 _ _ false diff --git a/static/data/abs/acrolein_CCSDT_6-31+G(d).dat b/static/data/abs/acrolein_CCSDT_6-31+G(d).dat index bf22244f..a475d514 100644 --- a/static/data/abs/acrolein_CCSDT_6-31+G(d).dat +++ b/static/data/abs/acrolein_CCSDT_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.80 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.89 _ _ false - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.23 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.23 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.74 _ _ false diff --git a/static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat index bfab99be..481ee413 100644 --- a/static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.70 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.72 _ _ false - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.00 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.72 _ _ false + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.00 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.21 _ _ false diff --git a/static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat index 9d160633..1d10736d 100644 --- a/static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.73 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat index 73dcfdf8..9ef17b9b 100644 --- a/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.27 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.09 _ _ false diff --git a/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat index 97500baa..f264357d 100644 --- a/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.76 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.76 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false diff --git a/static/data/abs/acrolein_FCI_6-31+G(d).dat b/static/data/abs/acrolein_FCI_6-31+G(d).dat index 65e89928..f748bf9e 100644 --- a/static/data/abs/acrolein_FCI_6-31+G(d).dat +++ b/static/data/abs/acrolein_FCI_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.60 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.98 _ _ false diff --git a/static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat index 3fb269c7..bd9c38db 100644 --- a/static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.76 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 7.16 _ _ false - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.05 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.23 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 7.16 _ _ false + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.05 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.83 _ _ false diff --git a/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat index 6f498df8..be5080bc 100644 --- a/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.98 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.25 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.72 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.25 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.72 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.00 _ _ false diff --git a/static/data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat index a62a0166..d7639463 100644 --- a/static/data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 87.6 0.000 false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.72 79.4 0.000 true - 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.08 89.4 0.109 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 97.0 _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 98.6 _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 98.4 _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.54 92.7 _ true + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 87.6 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.72 79.4 0.000 true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.08 89.4 0.109 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 97.0 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 98.6 _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 98.4 _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.54 92.7 _ true diff --git a/static/data/abs/acrolein_TBE_CBS.dat b/static/data/abs/acrolein_TBE_CBS.dat index 80602d06..73157809 100644 --- a/static/data/abs/acrolein_TBE_CBS.dat +++ b/static/data/abs/acrolein_TBE_CBS.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.79 87.6 0.000 false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 79.4 0.000 true - 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 89.4 0.109 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.50 97.0 _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.95 98.6 _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 98.4 _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 92.7 _ true + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.79 87.6 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 79.4 0.000 true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 89.4 0.109 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.50 97.0 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.95 98.6 _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 98.4 _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 92.7 _ true diff --git a/static/data/abs/acrolein_exp.dat b/static/data/abs/acrolein_exp.dat index 6ee53fc3..8f6db828 100644 --- a/static/data/abs/acrolein_exp.dat +++ b/static/data/abs/acrolein_exp.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.71 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.08 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.71 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.08 _ _ false diff --git a/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat index 47f15505..195c9d9a 100644 --- a/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.14 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false - 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.76 _ _ false - 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.48 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.27 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.76 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.48 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.27 _ _ false diff --git a/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat index cb141a6b..6badde11 100644 --- a/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.16 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.26 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.09 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false - 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false - 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.63 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.16 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.63 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false diff --git a/static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat b/static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat index f9a17a7c..32d5dff1 100644 --- a/static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.53 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false - 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false - 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.53 _ _ false + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false diff --git a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat index b06a6570..0972698b 100644 --- a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (\pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.26 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.57 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.73 _ _ false - 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.20 _ _ false + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.73 _ _ false + 1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.20 _ _ false diff --git a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat index 7f84388d..52936e1e 100644 --- a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (\pi \rightarrow \pi^\star) 6.21 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.35 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.66 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.82 _ _ false - 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.54 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.37 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.30 _ _ false + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.35 _ _ false + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.66 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.54 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.30 _ _ false diff --git a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat index 6f2d20f3..149e3c8d 100644 --- a/static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (\pi \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.33 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.68 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.28 _ _ false + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.33 _ _ false + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.68 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.28 _ _ false diff --git a/static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat index b6dd6a34..0c70fe1b 100644 --- a/static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false diff --git a/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat index 3c89f811..cc8bb031 100644 --- a/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (\pi \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.36 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.67 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.83 _ _ false - 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.55 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.31 _ _ false + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.36 _ _ false + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.55 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.31 _ _ false diff --git a/static/data/abs/butadiene_CC3_6-31+G(d).dat b/static/data/abs/butadiene_CC3_6-31+G(d).dat index dcddca5e..5104f21f 100644 --- a/static/data/abs/butadiene_CC3_6-31+G(d).dat +++ b/static/data/abs/butadiene_CC3_6-31+G(d).dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.53 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false - 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false - 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.53 _ _ false + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat b/static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat index 077696a6..967baf75 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (\pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.26 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.57 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.73 _ _ false - 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.20 _ _ false + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.73 _ _ false + 1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.20 _ _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat index f7e71eb3..f5943848 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false - 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.28 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.28 _ _ false diff --git a/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat index 48b0fafe..10be69b8 100644 --- a/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false - 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false diff --git a/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat index d6407ce0..1cb11127 100644 --- a/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.34 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.66 _ _ false - 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.81 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.34 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.66 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.81 _ _ false diff --git a/static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat b/static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat index d4ca4826..d7a52a08 100644 --- a/static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.54 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.94 _ _ false - 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.94 _ _ false + 1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false diff --git a/static/data/abs/butadiene_CCSDT_6-31+G(d).dat b/static/data/abs/butadiene_CCSDT_6-31+G(d).dat index 156003de..702f247f 100644 --- a/static/data/abs/butadiene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/butadiene_CCSDT_6-31+G(d).dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.55 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.63 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.89 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.95 _ _ false - 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 8.00 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false - 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.47 _ _ false + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.55 _ _ false + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.89 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.95 _ _ false + 1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 8.00 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.47 _ _ false diff --git a/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat index 3e621869..ffafa92a 100644 --- a/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (\pi \rightarrow \pi^\star) 6.27 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.27 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.59 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.74 _ _ false - 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.87 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.21 _ _ false + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.27 _ _ false + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.74 _ _ false + 1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.87 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.21 _ _ false diff --git a/static/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat index e6102446..9e855dea 100644 --- a/static/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.34 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.60 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.66 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.81 _ _ false + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.34 _ _ false + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.66 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.81 _ _ false diff --git a/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat index 84cbb4b6..72e51bd5 100644 --- a/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.40 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.12 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.71 _ _ false - 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.87 _ _ false - 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.29 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.40 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.12 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.71 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.29 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false diff --git a/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat index bed3cdc5..03508fd7 100644 --- a/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.34 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.35 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false - 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.78 _ _ false - 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.71 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.34 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.35 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.78 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.71 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false diff --git a/static/data/abs/butadiene_FCI_6-31+G(d).dat b/static/data/abs/butadiene_FCI_6-31+G(d).dat index cb76938b..cd61ac5d 100644 --- a/static/data/abs/butadiene_FCI_6-31+G(d).dat +++ b/static/data/abs/butadiene_FCI_6-31+G(d).dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.55 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.95 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.37 _ _ false - 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.40 _ _ false + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.55 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.95 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.40 _ _ false diff --git a/static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat index da595edd..a3672e68 100644 --- a/static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (\pi \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.44 _ _ false - 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.70 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.84 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 7.01 _ _ false - 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.40 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.30 _ _ false - 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.38 _ _ false + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.44 _ _ false + 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.84 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 7.01 _ _ false + 1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.45 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.38 _ _ false diff --git a/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat index 2f0a9248..6425a218 100644 --- a/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (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_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.33 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.38 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.69 _ _ false - 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false - 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.17 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.42 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.38 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.69 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.17 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.42 _ _ false diff --git a/static/data/abs/butadiene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_TBE(FC)_aug-cc-pVTZ.dat index a603d7c2..50d5f706 100644 --- a/static/data/abs/butadiene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 93.3 0.664 false - 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 94.1 _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 75.1 _ false - 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 94.1 0.001 false - 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 94.1 0.049 false - 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 93.8 0.055 false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 98.4 _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 98.7 _ false - 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.29 97.9 _ false + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 93.3 0.664 false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 94.1 _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 75.1 _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 94.1 0.001 false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 94.1 0.049 false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 93.8 0.055 false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 98.4 _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 98.7 _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.29 97.9 _ false diff --git a/static/data/abs/butadiene_TBE_CBS.dat b/static/data/abs/butadiene_TBE_CBS.dat index 88a3be01..cac8bb45 100644 --- a/static/data/abs/butadiene_TBE_CBS.dat +++ b/static/data/abs/butadiene_TBE_CBS.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 93.3 0.664 false - 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.35 94.1 _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 75.1 _ false - 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.66 94.1 0.001 false - 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.82 94.1 0.049 false - 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.54 93.8 0.055 false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.37 98.4 _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 98.7 _ false - 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 97.9 _ false + 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 93.3 0.664 false + 1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.35 94.1 _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 75.1 _ false + 1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.66 94.1 0.001 false + 1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.82 94.1 0.049 false + 1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.54 93.8 0.055 false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.37 98.4 _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 98.7 _ false + 1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 97.9 _ false diff --git a/static/data/abs/butadiene_exp.dat b/static/data/abs/butadiene_exp.dat index dda306ab..cffc7d33 100644 --- a/static/data/abs/butadiene_exp.dat +++ b/static/data/abs/butadiene_exp.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 5.92 _ _ false - 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.21 _ _ false - 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false - 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false - 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.07 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.22 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 5.92 _ _ false + 1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.21 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.07 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.22 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 4.91 _ _ false diff --git a/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat index ac149204..e8359337 100644 --- a/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.03 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 12.03 _ _ false + 1 1 \Sigma 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false + 1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false diff --git a/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat index 108f196e..e278196d 100644 --- a/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.24 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.73 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.79 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.56 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.21 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.03 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.53 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.29 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.24 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.73 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.79 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.56 _ _ false + 1 1 \Sigma 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.21 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.03 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.53 _ _ false + 1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.29 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat index f3a1e0bb..b05b75ee 100644 --- a/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.64 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.60 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.11 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.63 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.83 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.72 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.56 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.60 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.64 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.60 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 11.11 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.63 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.83 _ _ false + 1 1 \Sigma 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.42 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.72 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.56 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.60 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat index c663f357..9b275331 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.57 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.23 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.74 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.37 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.89 _ _ false - 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.39 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.57 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.23 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.74 _ _ false + 1 1 \Sigma 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.37 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.89 _ _ false + 1 1 \Sigma 2 3 \Sigma^- (\mathrm{R}) 10.39 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat index b7eaa1a3..8232a5d1 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.46 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.63 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.44 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.46 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.63 _ _ false + 1 1 \Sigma 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false + 1 1 \Sigma 2 3 \Sigma^- (\mathrm{R}) 10.44 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat index ffd199af..a8058a74 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.49 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.69 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.49 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.69 _ _ false + 1 1 \Sigma 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false + 1 1 \Sigma 2 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat index f764361d..a6e93ea9 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.46 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.46 _ _ false + 1 1 \Sigma 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 \Sigma 2 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat index 3f46eb55..b25622dc 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.46 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.46 _ _ false + 1 1 \Sigma 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false + 1 1 \Sigma 2 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat index 11d7a2fc..c696dec5 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.85 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.42 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.57 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.42 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.85 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.42 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.57 _ _ false + 1 1 \Sigma 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 \Sigma 2 3 \Sigma^- (\mathrm{R}) 10.42 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat index aa32977d..086cdad2 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.46 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.91 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.47 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.64 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.46 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.91 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.47 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.64 _ _ false + 1 1 \Sigma 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 \Sigma 2 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat index 3fa8423e..0aab89c6 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.74 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.35 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.48 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.35 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.74 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.35 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.48 _ _ false + 1 1 \Sigma 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 \Sigma 2 3 \Sigma^- (\mathrm{R}) 10.35 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat index 3d866b88..ec1b3154 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.34 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.46 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.34 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.46 _ _ false + 1 1 \Sigma 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 \Sigma 2 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat index 74b70c43..a58e5920 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.34 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.46 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.34 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.34 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.46 _ _ false + 1 1 \Sigma 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 \Sigma 2 3 \Sigma^- (\mathrm{R}) 10.34 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat b/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat index 55732363..978719bc 100644 --- a/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat +++ b/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.66 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.19 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.28 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.89 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.83 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.35 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.33 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.66 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.19 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.28 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.89 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.83 _ _ false + 1 1 \Sigma 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.35 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false + 1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.33 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat index 455b3534..c8a36209 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false - 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.23 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.74 _ _ false - 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.31 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.37 _ _ false - 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.89 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.39 _ _ false + 1 1 \Sigma 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 \Sigma 1 1 \Delta (\pi \rightarrow \pi^\star) 10.23 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.74 _ _ false + 1 1 \Sigma 1 3 \Pi (n \rightarrow \pi^\star) 6.31 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 \Sigma 1 3 \Delta (\pi \rightarrow \pi^\star) 9.37 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.89 _ _ false + 1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.39 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat index 30d7d594..305001e0 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.47 _ _ false - 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.46 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.63 _ _ false - 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.48 _ _ false - 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.31 _ _ false - 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.44 _ _ false + 1 1 \Sigma 1 1 \Pi (n \rightarrow \pi^\star) 8.47 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 \Sigma 1 1 \Delta (\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.46 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.63 _ _ false + 1 1 \Sigma 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 \Sigma 1 3 \Delta (\pi \rightarrow \pi^\star) 9.31 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.82 _ _ false + 1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.44 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat index 134d7c5a..25bb6fd6 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.69 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.69 _ _ false + 1 1 \Sigma 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false + 1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat index 102b829c..3413c4ec 100644 --- a/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.52 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.73 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.52 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.73 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat index bba1ed83..69ae8722 100644 --- a/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.51 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.02 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.55 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.76 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.51 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 11.02 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.55 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.76 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat index dab1b167..0b709d98 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.56 _ _ false - 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.17 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.75 _ _ false - 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false - 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false + 1 1 \Sigma 1 1 \Pi (n \rightarrow \pi^\star) 8.56 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 \Sigma 1 1 \Delta (\pi \rightarrow \pi^\star) 10.17 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.75 _ _ false + 1 1 \Sigma 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false + 1 1 \Sigma 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false + 1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat b/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat index 129ebead..6bd1482f 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.66 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.22 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.56 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.85 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.40 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.35 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.66 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.22 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.56 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.85 _ _ false + 1 1 \Sigma 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.40 _ _ false + 1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.35 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat index 876e6819..d524168e 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.56 _ _ false - 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.17 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.93 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.76 _ _ false - 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false - 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false + 1 1 \Sigma 1 1 \Pi (n \rightarrow \pi^\star) 8.56 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 \Sigma 1 1 \Delta (\pi \rightarrow \pi^\star) 10.17 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.93 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.76 _ _ false + 1 1 \Sigma 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false + 1 1 \Sigma 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false + 1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat index d77404fc..85a5b258 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.93 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.44 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.93 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.72 _ _ false + 1 1 \Sigma 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.44 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false + 1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat b/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat index 92cb7257..9f71de0f 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat +++ b/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.67 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.13 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.57 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.86 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.34 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.47 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.39 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.36 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.67 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.13 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.57 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.86 _ _ false + 1 1 \Sigma 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.34 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.47 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.39 _ _ false + 1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.36 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat index 730e537c..66965f7f 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false - 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.18 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.77 _ _ false - 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.43 _ _ false - 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false + 1 1 \Sigma 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 \Sigma 1 1 \Delta (\pi \rightarrow \pi^\star) 10.18 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.77 _ _ false + 1 1 \Sigma 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.43 _ _ false + 1 1 \Sigma 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat index 8bf5c15c..d7b300a4 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.48 _ _ false - 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.94 _ _ false - 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.07 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.69 _ _ false - 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.49 _ _ false + 1 1 \Sigma 1 1 \Pi (n \rightarrow \pi^\star) 8.48 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.94 _ _ false + 1 1 \Sigma 1 1 \Delta (\pi \rightarrow \pi^\star) 10.07 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.69 _ _ false + 1 1 \Sigma 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 \Sigma 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false + 1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.49 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat index 9f5a586f..07bb931e 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.08 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.54 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.74 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.42 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.08 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.54 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.74 _ _ false + 1 1 \Sigma 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.42 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false + 1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat index 351237a5..df4e31dd 100644 --- a/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.59 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.22 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.96 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.36 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.34 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.23 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.71 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.59 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 11.22 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.96 _ _ false + 1 1 \Sigma 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.36 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.34 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.23 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.71 _ _ false diff --git a/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat index 1ca5f26b..7c43af76 100644 --- a/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.78 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.13 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.41 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.71 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.06 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.63 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.98 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.78 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.13 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.41 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.71 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 12.06 _ _ false + 1 1 \Sigma 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.63 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false + 1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.98 _ _ false diff --git a/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat index 3e2319ce..aafa602c 100644 --- a/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.03 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 12.03 _ _ false + 1 1 \Sigma 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false + 1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false diff --git a/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat index 2ca5380a..510aa5b9 100644 --- a/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.55 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.14 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.00 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.37 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.21 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.73 _ _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.55 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 11.14 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 12.00 _ _ false + 1 1 \Sigma 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.37 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.21 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false + 1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.73 _ _ false diff --git a/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat index dd5375a3..f630795c 100644 --- a/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 93.1 0.084 false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.92 93.3 _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 91.8 _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 91.5 0.003 false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 92.9 0.200 false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 92.4 0.053 false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 98.7 _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.27 98.4 _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 97.5 _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.47 98.0 _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 93.1 0.084 false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.92 93.3 _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 91.8 _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.95 91.5 0.003 false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.52 92.9 0.200 false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.72 92.4 0.053 false + 1 1 \Sigma 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 98.7 _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.27 98.4 _ false + 1 1 \Sigma 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 97.5 _ false + 1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.47 98.0 _ false diff --git a/static/data/abs/carbon_monoxide_TBE_CBS.dat b/static/data/abs/carbon_monoxide_TBE_CBS.dat index 6ef4f4c9..1e47f340 100644 --- a/static/data/abs/carbon_monoxide_TBE_CBS.dat +++ b/static/data/abs/carbon_monoxide_TBE_CBS.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 93.1 0.084 false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 93.3 _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 91.8 _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.80 91.5 0.003 false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.42 92.9 0.200 false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.55 92.4 0.053 false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.7 _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.28 98.4 _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 97.5 _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.37 98.0 _ false + 1 1 \Sigma 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 93.1 0.084 false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 93.3 _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 91.8 _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.80 91.5 0.003 false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.42 92.9 0.200 false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.55 92.4 0.053 false + 1 1 \Sigma 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.7 _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.28 98.4 _ false + 1 1 \Sigma 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 97.5 _ false + 1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.37 98.0 _ false diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat index 185ac31e..4ad61df4 100644 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false - 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.05 _ _ false - 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.16 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.76 _ _ false - 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.46 _ _ false - 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.83 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false + 1 1 \Sigma 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.05 _ _ false + 1 1 \Sigma 1 1 \Delta (\pi \rightarrow \pi^\star) 10.16 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.76 _ _ false + 1 1 \Sigma 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.46 _ _ false + 1 1 \Sigma 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.83 _ _ false + 1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat index a0f00c55..97dd5fbe 100644 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.50 _ _ false - 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.70 _ _ false - 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.49 _ _ false - 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.29 _ _ false - 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.78 _ _ false + 1 1 \Sigma 1 1 \Pi (n \rightarrow \pi^\star) 8.50 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 \Sigma 1 1 \Delta (\pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.70 _ _ false + 1 1 \Sigma 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.49 _ _ false + 1 1 \Sigma 1 3 \Delta (\pi \rightarrow \pi^\star) 9.29 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.78 _ _ false diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat index 35a383d1..bebb3ea0 100644 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.49 _ _ false - 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.92 _ _ false - 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 _ _ false - 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.27 _ _ false - 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.80 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.47 _ _ false + 1 1 \Sigma 1 1 \Pi (n \rightarrow \pi^\star) 8.49 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.92 _ _ false + 1 1 \Sigma 1 1 \Delta (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.72 _ _ false + 1 1 \Sigma 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 \Sigma 1 3 \Delta (\pi \rightarrow \pi^\star) 9.27 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.80 _ _ false + 1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.47 _ _ false diff --git a/static/data/abs/carbon_monoxide_exp.dat b/static/data/abs/carbon_monoxide_exp.dat index 2b1c248f..532a0451 100644 --- a/static/data/abs/carbon_monoxide_exp.dat +++ b/static/data/abs/carbon_monoxide_exp.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.51 _ _ false - 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.23 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.78 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.40 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.53 _ _ false - 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.51 _ _ false - 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.36 _ _ false - 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.4 _ _ false + 1 1 \Sigma 1 1 \Pi (n \rightarrow \pi^\star) 8.51 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 \Sigma 1 1 \Delta (\pi \rightarrow \pi^\star) 10.23 _ _ false + 1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.78 _ _ false + 1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.40 _ _ false + 1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.53 _ _ false + 1 1 \Sigma 1 3 \Pi (n \rightarrow \pi^\star) 6.32 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.51 _ _ false + 1 1 \Sigma 1 3 \Delta (\pi \rightarrow \pi^\star) 9.36 _ _ false + 1 1 \Sigma 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.4 _ _ false diff --git a/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat index cb652081..89ff1e01 100644 --- a/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.99 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat index 92e08c3b..ff8aeff6 100644 --- a/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.03 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.03 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.50 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat index be1b34fd..fae896a4 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 6.02 _ _ false - 1 1 A_1 1 1 \Delta _ 6.29 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.44 _ _ false - 1 1 A_1 1 3 \Delta _ 5.35 _ _ false + 1 1 \Sigma 1 1 \Sigma^- _ 6.02 _ _ false + 1 1 \Sigma 1 1 \Delta _ 6.29 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ _ 4.44 _ _ false + 1 1 \Sigma 1 3 \Delta _ 5.35 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat index 2e6c5ae4..dccac68a 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.79 _ _ false - 1 1 A_1 1 1 \Delta _ 6.06 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.47 _ _ false - 1 1 A_1 1 3 \Delta _ 5.22 _ _ false + 1 1 \Sigma 1 1 \Sigma^- _ 5.79 _ _ false + 1 1 \Sigma 1 1 \Delta _ 6.06 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ _ 4.47 _ _ false + 1 1 \Sigma 1 3 \Delta _ 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat index cfa72ebe..3e2a7d2f 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.92 _ _ false - 1 1 A_1 1 1 \Delta _ 6.17 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.43 _ _ false - 1 1 A_1 1 3 \Delta _ 5.28 _ _ false + 1 1 \Sigma 1 1 \Sigma^- _ 5.92 _ _ false + 1 1 \Sigma 1 1 \Delta _ 6.17 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ _ 4.43 _ _ false + 1 1 \Sigma 1 3 \Delta _ 5.28 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat index 12b10eac..24d171f4 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.79 _ _ false - 1 1 A_1 1 1 \Delta _ 6.06 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false - 1 1 A_1 1 3 \Delta _ 5.22 _ _ false + 1 1 \Sigma 1 1 \Sigma^- _ 5.79 _ _ false + 1 1 \Sigma 1 1 \Delta _ 6.06 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ _ 4.46 _ _ false + 1 1 \Sigma 1 3 \Delta _ 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat index 76f20015..04ec1750 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.80 _ _ false - 1 1 A_1 1 1 \Delta _ 6.08 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false - 1 1 A_1 1 3 \Delta _ 5.22 _ _ false + 1 1 \Sigma 1 1 \Sigma^- _ 5.80 _ _ false + 1 1 \Sigma 1 1 \Delta _ 6.08 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ _ 4.45 _ _ false + 1 1 \Sigma 1 3 \Delta _ 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat index 7aa0f46b..651d8704 100644 --- a/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.79 _ _ false - 1 1 A_1 1 1 \Delta _ 6.06 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false - 1 1 A_1 1 3 \Delta _ 5.22 _ _ false + 1 1 \Sigma 1 1 \Sigma^- _ 5.79 _ _ false + 1 1 \Sigma 1 1 \Delta _ 6.06 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ _ 4.46 _ _ false + 1 1 \Sigma 1 3 \Delta _ 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat index 95771d73..a263a8da 100644 --- a/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.79 _ _ false - 1 1 A_1 1 1 \Delta _ 6.07 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false - 1 1 A_1 1 3 \Delta _ 5.21 _ _ false + 1 1 \Sigma 1 1 \Sigma^- _ 5.79 _ _ false + 1 1 \Sigma 1 1 \Delta _ 6.07 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ _ 4.46 _ _ false + 1 1 \Sigma 1 3 \Delta _ 5.21 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat index d036ed54..0c30f4e6 100644 --- a/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.79 _ _ false - 1 1 A_1 1 1 \Delta _ 6.07 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false - 1 1 A_1 1 3 \Delta _ 5.21 _ _ false + 1 1 \Sigma 1 1 \Sigma^- _ 5.79 _ _ false + 1 1 \Sigma 1 1 \Delta _ 6.07 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ _ 4.46 _ _ false + 1 1 \Sigma 1 3 \Delta _ 5.21 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3_6-31+G(d).dat b/static/data/abs/cyanoacetylene_CC3_6-31+G(d).dat index d0446b8d..ab68fdc4 100644 --- a/static/data/abs/cyanoacetylene_CC3_6-31+G(d).dat +++ b/static/data/abs/cyanoacetylene_CC3_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 6.02 _ _ false - 1 1 A_1 1 1 \Delta _ 6.29 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.44 _ _ false - 1 1 A_1 1 3 \Delta _ 5.35 _ _ false + 1 1 \Sigma 1 1 \Sigma^- _ 6.02 _ _ false + 1 1 \Sigma 1 1 \Delta _ 6.29 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ _ 4.44 _ _ false + 1 1 \Sigma 1 3 \Delta _ 5.35 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3_aug-cc-pV5Z.dat b/static/data/abs/cyanoacetylene_CC3_aug-cc-pV5Z.dat index 99bab59b..6ec71aab 100644 --- a/static/data/abs/cyanoacetylene_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/cyanoacetylene_CC3_aug-cc-pV5Z.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.79 _ _ false - 1 1 A_1 1 1 \Delta _ 6.06 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.47 _ _ false - 1 1 A_1 1 3 \Delta _ 5.22 _ _ false + 1 1 \Sigma 1 1 \Sigma^- _ 5.79 _ _ false + 1 1 \Sigma 1 1 \Delta _ 6.06 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ _ 4.47 _ _ false + 1 1 \Sigma 1 3 \Delta _ 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVDZ.dat index f2b9941a..efe1fc0c 100644 --- a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.92 _ _ false - 1 1 A_1 1 1 \Delta _ 6.17 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.43 _ _ false - 1 1 A_1 1 3 \Delta _ 5.28 _ _ false + 1 1 \Sigma 1 1 \Sigma^- _ 5.92 _ _ false + 1 1 \Sigma 1 1 \Delta _ 6.17 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ _ 4.43 _ _ false + 1 1 \Sigma 1 3 \Delta _ 5.28 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVQZ.dat index 74091703..d4a127a2 100644 --- a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.79 _ _ false - 1 1 A_1 1 1 \Delta _ 6.06 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false - 1 1 A_1 1 3 \Delta _ 5.22 _ _ false + 1 1 \Sigma 1 1 \Sigma^- _ 5.79 _ _ false + 1 1 \Sigma 1 1 \Delta _ 6.06 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ _ 4.46 _ _ false + 1 1 \Sigma 1 3 \Delta _ 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat index 389f7bb4..d530e861 100644 --- a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.08 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.45 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.08 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat index 82f0f2e1..f857fc7b 100644 --- a/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.11 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.11 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat index 143a23ba..f003cbe7 100644 --- a/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.09 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat b/static/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat index e464ad30..0eca0d8e 100644 --- a/static/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 6.02 _ _ false - 1 1 A_1 1 1 \Delta _ 6.29 _ _ false + 1 1 \Sigma 1 1 \Sigma^- _ 6.02 _ _ false + 1 1 \Sigma 1 1 \Delta _ 6.29 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat index 7a455cdf..9f71325f 100644 --- a/static/data/abs/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.91 _ _ false - 1 1 A_1 1 1 \Delta _ 6.17 _ _ false + 1 1 \Sigma 1 1 \Sigma^- _ 5.91 _ _ false + 1 1 \Sigma 1 1 \Delta _ 6.17 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat b/static/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat index 35be0ad6..9e3bd2d0 100644 --- a/static/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 6.04 _ _ false - 1 1 A_1 1 1 \Delta _ 6.31 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false - 1 1 A_1 1 3 \Delta _ 5.34 _ _ false + 1 1 \Sigma 1 1 \Sigma^- _ 6.04 _ _ false + 1 1 \Sigma 1 1 \Delta _ 6.31 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ _ 4.45 _ _ false + 1 1 \Sigma 1 3 \Delta _ 5.34 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat index f483ed85..30348e2b 100644 --- a/static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.92 _ _ false - 1 1 A_1 1 1 \Delta _ 6.19 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.43 _ _ false - 1 1 A_1 1 3 \Delta _ 5.27 _ _ false + 1 1 \Sigma 1 1 \Sigma^- _ 5.92 _ _ false + 1 1 \Sigma 1 1 \Delta _ 6.19 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ _ 4.43 _ _ false + 1 1 \Sigma 1 3 \Delta _ 5.27 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat index 317dcf01..5b10651e 100644 --- a/static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.81 _ _ false - 1 1 A_1 1 1 \Delta _ 6.09 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.44 _ _ false - 1 1 A_1 1 3 \Delta _ 5.21 _ _ false + 1 1 \Sigma 1 1 \Sigma^- _ 5.81 _ _ false + 1 1 \Sigma 1 1 \Delta _ 6.09 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ _ 4.44 _ _ false + 1 1 \Sigma 1 3 \Delta _ 5.21 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat index ffc00f23..0c519dcc 100644 --- a/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.15 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.24 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.24 _ _ false diff --git a/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat index 1dfac7c7..7f264a2b 100644 --- a/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 _ _ false diff --git a/static/data/abs/cyanoacetylene_FCI_6-31+G(d).dat b/static/data/abs/cyanoacetylene_FCI_6-31+G(d).dat index 676f37f6..9099f243 100644 --- a/static/data/abs/cyanoacetylene_FCI_6-31+G(d).dat +++ b/static/data/abs/cyanoacetylene_FCI_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 6.02 _ _ false - 1 1 A_1 1 1 \Delta _ 6.28 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false - 1 1 A_1 1 3 \Delta _ 5.32 _ _ false + 1 1 \Sigma 1 1 \Sigma^- _ 6.02 _ _ false + 1 1 \Sigma 1 1 \Delta _ 6.28 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ _ 4.45 _ _ false + 1 1 \Sigma 1 3 \Delta _ 5.32 _ _ false diff --git a/static/data/abs/cyanoacetylene_FCI_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_FCI_aug-cc-pVDZ.dat index 7b0343bb..5710122f 100644 --- a/static/data/abs/cyanoacetylene_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoacetylene_FCI_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.84 _ _ false - 1 1 A_1 1 1 \Delta _ 6.14 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.41 _ _ false - 1 1 A_1 1 3 \Delta _ 5.20 _ _ false + 1 1 \Sigma 1 1 \Sigma^- _ 5.84 _ _ false + 1 1 \Sigma 1 1 \Delta _ 6.14 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ _ 4.41 _ _ false + 1 1 \Sigma 1 3 \Delta _ 5.20 _ _ false diff --git a/static/data/abs/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat index 220bf856..8832b03f 100644 --- a/static/data/abs/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 5.78 _ _ false - 1 1 A_1 1 1 \Delta _ 6.10 _ _ false - 1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false - 1 1 A_1 1 3 \Delta _ 5.19 _ _ false + 1 1 \Sigma 1 1 \Sigma^- _ 5.78 _ _ false + 1 1 \Sigma 1 1 \Delta _ 6.10 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ _ 4.45 _ _ false + 1 1 \Sigma 1 3 \Delta _ 5.19 _ _ false diff --git a/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat index c2870c02..d1628d51 100644 --- a/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.20 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_TBE(FC)_aug-cc-pVTZ.dat index fb67550e..6b3938a6 100644 --- a/static/data/abs/cyanoacetylene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 94.3 _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 94.0 _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.44 98.5 _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 98.2 _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 94.3 _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 94.0 _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.44 98.5 _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 98.2 _ false diff --git a/static/data/abs/cyanoacetylene_TBE_CBS.dat b/static/data/abs/cyanoacetylene_TBE_CBS.dat index f42c975a..a86cd021 100644 --- a/static/data/abs/cyanoacetylene_TBE_CBS.dat +++ b/static/data/abs/cyanoacetylene_TBE_CBS.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.79 94.3 _ false - 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.05 94.0 _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.46 98.5 _ false - 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 98.2 _ false + 1 1 \Sigma 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.79 94.3 _ false + 1 1 \Sigma 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.05 94.0 _ false + 1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.46 98.5 _ false + 1 1 \Sigma 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 98.2 _ false diff --git a/static/data/abs/cyanoacetylene_exp.dat b/static/data/abs/cyanoacetylene_exp.dat index 0a4cfd91..5d8d0f06 100644 --- a/static/data/abs/cyanoacetylene_exp.dat +++ b/static/data/abs/cyanoacetylene_exp.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma^- _ 4.77 _ _ false - 1 1 A_1 1 1 \Delta _ 5.48 _ _ false + 1 1 \Sigma 1 1 \Sigma^- _ 4.77 _ _ false + 1 1 \Sigma 1 1 \Delta _ 5.48 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat index 924dddfb..3ed707c5 100644 --- a/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat index 09bf6530..069337d6 100644 --- a/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat index c4ac062e..19d3ce95 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 0f9b1ee4..d981e771 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat index b425b617..842fe366 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.02 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat index 6b8fced6..d669e80b 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index d1c926ec..40a7416a 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.02 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat index 57c64ce5..bdd3ff29 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat b/static/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat index 65a5fd26..a117f080 100644 --- a/static/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat +++ b/static/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat index 17e21a0f..82e19053 100644 --- a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat index 6dd70b13..c61d42d9 100644 --- a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index d9d8f36b..a6fa76a9 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.87 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat index c45658fb..52f6ae74 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat b/static/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat index 979b0723..5c7c5717 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.89 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.51 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat index be084db8..02fb1b42 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.54 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat index 4ebd9fce..acc0964f 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.81 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.81 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.46 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat index 363363e9..d203ea2a 100644 --- a/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.94 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.97 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat index 3ed9dc8a..1647388c 100644 --- a/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.98 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.10 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.54 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat b/static/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat index 95f79be1..a9959f45 100644 --- a/static/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat +++ b/static/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.92 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.60 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.48 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat index 39a3b2cb..b7811b88 100644 --- a/static/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.98 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.58 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 26bce64c..1ac277f1 100644 --- a/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat index f4d8d3aa..a514e03c 100644 --- a/static/data/abs/cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.81 89.8 0.001 false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 91.9 0.000 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.44 97.6 _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 98.4 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.81 89.8 0.001 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 91.9 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.44 97.6 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 98.4 _ false diff --git a/static/data/abs/cyanoformaldehyde_TBE_CBS.dat b/static/data/abs/cyanoformaldehyde_TBE_CBS.dat index d89aaa92..b9616fa6 100644 --- a/static/data/abs/cyanoformaldehyde_TBE_CBS.dat +++ b/static/data/abs/cyanoformaldehyde_TBE_CBS.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 89.8 0.001 false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 91.9 0.000 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.45 97.6 _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 98.4 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 89.8 0.001 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 91.9 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.45 97.6 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 98.4 _ false diff --git a/static/data/abs/cyanoformaldehyde_exp.dat b/static/data/abs/cyanoformaldehyde_exp.dat index 8e29c7e2..390f9405 100644 --- a/static/data/abs/cyanoformaldehyde_exp.dat +++ b/static/data/abs/cyanoformaldehyde_exp.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.26 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.26 _ _ false diff --git a/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat index b632b090..663e779a 100644 --- a/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.95 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 \Sigma 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.95 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false diff --git a/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat index a84a1339..486a4866 100644 --- a/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.72 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 7.02 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.72 _ _ false + 1 1 \Sigma 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 7.02 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat index 4277f404..b22f20d1 100644 --- a/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.62 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.88 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.92 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- _ 6.62 _ _ false + 1 1 \Sigma 1 1 \Delta_u _ 6.88 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ _ 4.92 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat index dacf1f2e..5904a7a9 100644 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.38 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.64 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.92 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 \Sigma 1 1 \Delta_u _ 6.64 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ _ 4.92 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat index 8f17a2ae..364061cd 100644 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.52 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.77 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.89 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- _ 6.52 _ _ false + 1 1 \Sigma 1 1 \Delta_u _ 6.77 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ _ 4.89 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat index 9bd2030d..df26b39b 100644 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.38 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.64 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 \Sigma 1 1 \Delta_u _ 6.64 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat index fb686dcf..3e54f91c 100644 --- a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.39 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.66 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.90 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- _ 6.39 _ _ false + 1 1 \Sigma 1 1 \Delta_u _ 6.66 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ _ 4.90 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat index 52b69e11..595803b1 100644 --- a/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.38 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.64 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 \Sigma 1 1 \Delta_u _ 6.64 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat index 838c2d2c..e8392e0a 100644 --- a/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.38 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.65 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 \Sigma 1 1 \Delta_u _ 6.65 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat index d4a52c8f..70228fa2 100644 --- a/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.38 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.65 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 \Sigma 1 1 \Delta_u _ 6.65 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/static/data/abs/cyanogen_CC3_6-31+G(d).dat b/static/data/abs/cyanogen_CC3_6-31+G(d).dat index 6da68e2d..fe3f29e9 100644 --- a/static/data/abs/cyanogen_CC3_6-31+G(d).dat +++ b/static/data/abs/cyanogen_CC3_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.62 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.88 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.92 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- _ 6.62 _ _ false + 1 1 \Sigma 1 1 \Delta_u _ 6.88 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ _ 4.92 _ _ false diff --git a/static/data/abs/cyanogen_CC3_aug-cc-pV5Z.dat b/static/data/abs/cyanogen_CC3_aug-cc-pV5Z.dat index 8f10212d..98260cb5 100644 --- a/static/data/abs/cyanogen_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/cyanogen_CC3_aug-cc-pV5Z.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.38 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.64 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 \Sigma 1 1 \Delta_u _ 6.64 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/static/data/abs/cyanogen_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_CC3_aug-cc-pVDZ.dat index 909a91ac..2d8e3dc6 100644 --- a/static/data/abs/cyanogen_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanogen_CC3_aug-cc-pVDZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.52 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.77 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.89 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- _ 6.52 _ _ false + 1 1 \Sigma 1 1 \Delta_u _ 6.77 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ _ 4.89 _ _ false diff --git a/static/data/abs/cyanogen_CC3_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3_aug-cc-pVQZ.dat index 4d486086..a547f249 100644 --- a/static/data/abs/cyanogen_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3_aug-cc-pVQZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.38 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.64 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 \Sigma 1 1 \Delta_u _ 6.64 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/static/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat index 1c7aae63..f95a523f 100644 --- a/static/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 \Sigma 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false diff --git a/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat index 14d616e3..388316da 100644 --- a/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.72 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 \Sigma 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.72 _ _ false diff --git a/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat index 0e4c5f64..9b0ecfe2 100644 --- a/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.68 _ _ false diff --git a/static/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat b/static/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat index 1c4d3d6d..60a9a3d1 100644 --- a/static/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.62 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.88 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.94 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- _ 6.62 _ _ false + 1 1 \Sigma 1 1 \Delta_u _ 6.88 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ _ 4.94 _ _ false diff --git a/static/data/abs/cyanogen_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_CCSDTQ_aug-cc-pVDZ.dat index 6fd6d38f..946d071a 100644 --- a/static/data/abs/cyanogen_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanogen_CCSDTQ_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.51 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.77 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- _ 6.51 _ _ false + 1 1 \Sigma 1 1 \Delta_u _ 6.77 _ _ false diff --git a/static/data/abs/cyanogen_CCSDT_6-31+G(d).dat b/static/data/abs/cyanogen_CCSDT_6-31+G(d).dat index 59cf44fe..b8a7ad11 100644 --- a/static/data/abs/cyanogen_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyanogen_CCSDT_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.63 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.89 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.92 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- _ 6.63 _ _ false + 1 1 \Sigma 1 1 \Delta_u _ 6.89 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ _ 4.92 _ _ false diff --git a/static/data/abs/cyanogen_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_CCSDT_aug-cc-pVDZ.dat index ceca9569..fe639b1f 100644 --- a/static/data/abs/cyanogen_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanogen_CCSDT_aug-cc-pVDZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.52 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.78 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.89 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- _ 6.52 _ _ false + 1 1 \Sigma 1 1 \Delta_u _ 6.78 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ _ 4.89 _ _ false diff --git a/static/data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat index 208da178..cf7b770c 100644 --- a/static/data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.40 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.67 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.89 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- _ 6.40 _ _ false + 1 1 \Sigma 1 1 \Delta_u _ 6.67 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ _ 4.89 _ _ false diff --git a/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat index dcbf7429..113b55bb 100644 --- a/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.78 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.84 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 \Sigma 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.78 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.84 _ _ false diff --git a/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat index 62a3ba4c..38ffe058 100644 --- a/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 7.15 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 \Sigma 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 7.15 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.44 _ _ false diff --git a/static/data/abs/cyanogen_FCI_6-31+G(d).dat b/static/data/abs/cyanogen_FCI_6-31+G(d).dat index 55d91ed1..d9f81dcd 100644 --- a/static/data/abs/cyanogen_FCI_6-31+G(d).dat +++ b/static/data/abs/cyanogen_FCI_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.58 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- _ 6.58 _ _ false + 1 1 \Sigma 1 1 \Delta_u _ 6.87 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/static/data/abs/cyanogen_FCI_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_FCI_aug-cc-pVDZ.dat index afee79a9..d96a0f67 100644 --- a/static/data/abs/cyanogen_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanogen_FCI_aug-cc-pVDZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 6.44 _ _ false - 1 1 A_1 1 1 \Delta_u _ 6.74 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.87 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- _ 6.44 _ _ false + 1 1 \Sigma 1 1 \Delta_u _ 6.74 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ _ 4.87 _ _ false diff --git a/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat index d541fb77..ad1bfa3c 100644 --- a/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 \Sigma 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false diff --git a/static/data/abs/cyanogen_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_TBE(FC)_aug-cc-pVTZ.dat index 685f7570..d003cb72 100644 --- a/static/data/abs/cyanogen_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_TBE(FC)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 94.1 _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 93.4 _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 98.5 _ false + 1 1 \Sigma 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 94.1 _ false + 1 1 \Sigma 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 93.4 _ false + 1 1 \Sigma 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 98.5 _ false diff --git a/static/data/abs/cyanogen_TBE_CBS.dat b/static/data/abs/cyanogen_TBE_CBS.dat index bad47539..526488c4 100644 --- a/static/data/abs/cyanogen_TBE_CBS.dat +++ b/static/data/abs/cyanogen_TBE_CBS.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.38 94.1 _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.64 93.4 _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.93 98.5 _ false + 1 1 \Sigma 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.38 94.1 _ false + 1 1 \Sigma 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.64 93.4 _ false + 1 1 \Sigma 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.93 98.5 _ false diff --git a/static/data/abs/cyanogen_exp.dat b/static/data/abs/cyanogen_exp.dat index e2c8104e..fa33a1ce 100644 --- a/static/data/abs/cyanogen_exp.dat +++ b/static/data/abs/cyanogen_exp.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.63 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.99 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.13 _ _ false + 1 1 \Sigma 1 1 \Sigma_u^- _ 5.63 _ _ false + 1 1 \Sigma 1 1 \Delta_u _ 5.99 _ _ false + 1 1 \Sigma 1 3 \Sigma_u^+ _ 4.13 _ _ false diff --git a/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat index 987e4db0..b24142d3 100644 --- a/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat index 419d17ed..fc8990c2 100644 --- a/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.76 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.76 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat b/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat index 4968bffa..c4ed99b7 100644 --- a/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.57 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.83 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.07 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.93 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.57 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.83 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.07 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.93 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat index 60e5e5ae..c79de6f5 100644 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.33 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.11 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.33 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.60 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.11 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat index 16bb452d..0e242077 100644 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.44 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.69 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.06 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.86 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.44 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.69 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.06 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.86 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat index 9c5d178a..4b502cf5 100644 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.33 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.10 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.33 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.60 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.10 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat index 063fa9e0..ed21b136 100644 --- a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.34 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.61 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.08 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.34 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.61 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.08 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat index a0cd2d96..a64381f4 100644 --- a/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.33 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.10 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.33 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.60 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.10 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat index cb506caf..84974642 100644 --- a/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.34 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.09 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.34 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.60 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.09 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat index 3513a7e5..778608e4 100644 --- a/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.34 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.09 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.34 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.60 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.09 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3_6-31+G(d).dat b/static/data/abs/diacetylene_CC3_6-31+G(d).dat index 74e1781c..da060c6e 100644 --- a/static/data/abs/diacetylene_CC3_6-31+G(d).dat +++ b/static/data/abs/diacetylene_CC3_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.57 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.83 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.07 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.93 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.57 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.83 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.07 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.93 _ _ false diff --git a/static/data/abs/diacetylene_CC3_aug-cc-pV5Z.dat b/static/data/abs/diacetylene_CC3_aug-cc-pV5Z.dat index bfeefe53..fcd9fd08 100644 --- a/static/data/abs/diacetylene_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/diacetylene_CC3_aug-cc-pV5Z.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.33 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.11 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.33 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.60 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.11 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_CC3_aug-cc-pVDZ.dat index 09dd8c10..0cf6c4f9 100644 --- a/static/data/abs/diacetylene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/diacetylene_CC3_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.44 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.69 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.06 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.86 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.44 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.69 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.06 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.86 _ _ false diff --git a/static/data/abs/diacetylene_CC3_aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3_aug-cc-pVQZ.dat index 14397e1a..f2c2a84a 100644 --- a/static/data/abs/diacetylene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.33 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.10 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.33 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.60 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.10 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat index c8e2f8cf..c432a08e 100644 --- a/static/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.08 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.08 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat index 4c410e14..fe7f0eb5 100644 --- a/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false diff --git a/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat index 6a71ce5c..9a2d3e99 100644 --- a/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false diff --git a/static/data/abs/diacetylene_CCSDTQ_6-31+G(d).dat b/static/data/abs/diacetylene_CCSDTQ_6-31+G(d).dat index 27966704..c1ed3eba 100644 --- a/static/data/abs/diacetylene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/diacetylene_CCSDTQ_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.56 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.09 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.92 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.56 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.09 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.92 _ _ false diff --git a/static/data/abs/diacetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_CCSDTQ_aug-cc-pVDZ.dat index b370a3dc..be52d9b7 100644 --- a/static/data/abs/diacetylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/diacetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.43 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.69 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.43 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.69 _ _ false diff --git a/static/data/abs/diacetylene_CCSDT_6-31+G(d).dat b/static/data/abs/diacetylene_CCSDT_6-31+G(d).dat index 48bcce90..0293f66a 100644 --- a/static/data/abs/diacetylene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/diacetylene_CCSDT_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.58 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.85 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.08 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.93 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.58 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.85 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.08 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.93 _ _ false diff --git a/static/data/abs/diacetylene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_CCSDT_aug-cc-pVDZ.dat index 23b05b58..3ef2bc29 100644 --- a/static/data/abs/diacetylene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/diacetylene_CCSDT_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.45 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.70 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.06 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.85 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.45 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.70 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.06 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.85 _ _ false diff --git a/static/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat index 6e626dbb..1edb5a66 100644 --- a/static/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.35 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.62 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.79 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.35 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.62 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.79 _ _ false diff --git a/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat index 42afab28..536f966c 100644 --- a/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.82 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.01 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.82 _ _ false diff --git a/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat index d8b3551e..77f41490 100644 --- a/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/static/data/abs/diacetylene_FCI_6-31+G(d).dat b/static/data/abs/diacetylene_FCI_6-31+G(d).dat index e564c579..3569743a 100644 --- a/static/data/abs/diacetylene_FCI_6-31+G(d).dat +++ b/static/data/abs/diacetylene_FCI_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.52 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.84 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.04 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.94 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.52 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.84 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.04 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.94 _ _ false diff --git a/static/data/abs/diacetylene_FCI_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_FCI_aug-cc-pVDZ.dat index 508ef4aa..26dd1a32 100644 --- a/static/data/abs/diacetylene_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/diacetylene_FCI_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.47 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.69 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.07 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.85 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.47 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.69 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.07 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.85 _ _ false diff --git a/static/data/abs/diacetylene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_NEVPT2_aug-cc-pVTZ.dat index 78211bdf..2921c369 100644 --- a/static/data/abs/diacetylene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_NEVPT2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 5.33 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.61 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 4.08 _ _ false - 1 1 A_1 1 3 \Delta_u _ 4.78 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.33 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.61 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.08 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 4.78 _ _ false diff --git a/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat index 3832320d..99469561 100644 --- a/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.87 _ _ false diff --git a/static/data/abs/diacetylene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_TBE(FC)_aug-cc-pVTZ.dat index d6720b05..14f5494c 100644 --- a/static/data/abs/diacetylene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 94.4 _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 94.1 _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.10 98.5 _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 98.2 _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 94.4 _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 94.1 _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.10 98.5 _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 98.2 _ false diff --git a/static/data/abs/diacetylene_TBE_CBS.dat b/static/data/abs/diacetylene_TBE_CBS.dat index 34680ddb..ca36b9eb 100644 --- a/static/data/abs/diacetylene_TBE_CBS.dat +++ b/static/data/abs/diacetylene_TBE_CBS.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 94.4 _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 94.1 _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.13 98.5 _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 98.2 _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 94.4 _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 94.1 _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.13 98.5 _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 98.2 _ false diff --git a/static/data/abs/diacetylene_exp.dat b/static/data/abs/diacetylene_exp.dat index 70ad70ec..8a28edc2 100644 --- a/static/data/abs/diacetylene_exp.dat +++ b/static/data/abs/diacetylene_exp.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- _ 4.81 _ _ false - 1 1 A_1 1 1 \Delta_u _ 5.06 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ _ 2.7 _ _ false - 1 1 A_1 1 3 \Delta_u _ 3.21 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- _ 4.81 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u _ 5.06 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ _ 2.7 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u _ 3.21 _ _ false diff --git a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat index 43371d75..eb26513b 100644 --- a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.32 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 14.00 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.25 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.32 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 14.00 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.25 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false diff --git a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat index 4a7b49ba..52f55470 100644 --- a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.16 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.74 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.98 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.77 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.36 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.14 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.16 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.74 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.98 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.77 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.36 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.14 _ _ false diff --git a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat index b82e60e7..02e5e3b0 100644 --- a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.32 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.86 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.83 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 12.89 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.96 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.19 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.19 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.32 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.86 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.83 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 12.89 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.96 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.19 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.19 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat index d33afa90..a7c304ba 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.44 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.43 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.23 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.14 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.64 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.67 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.07 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.97 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.78 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.44 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.43 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.23 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.14 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.64 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.67 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.07 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.97 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.78 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat index 9bafaaf0..4108d711 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.90 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.09 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.90 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.09 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat index 5a485e7b..5269aba4 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.34 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.29 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.01 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.12 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.68 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.34 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.29 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.01 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.12 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat index dde65ef5..f29fe88c 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.27 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.89 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.94 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.27 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.89 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.94 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat index 00affab9..66645697 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.27 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.89 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.94 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.27 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.89 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.94 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat index b76c6f91..128112ef 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.77 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.08 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.06 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.77 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.08 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.06 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat index a8e816a4..27ff6f13 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.91 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.16 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.10 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.91 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.16 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.10 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat index 378cd2ca..533fc372 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.31 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.92 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.98 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.30 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.31 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.92 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.98 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.30 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat index d33a10a6..175e2e9b 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.28 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.90 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.96 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.31 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.28 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.90 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.96 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.31 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat index 8c791b32..70062494 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.28 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.90 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.96 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.31 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.28 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.90 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.96 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.31 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_6-31+G(d).dat b/static/data/abs/dinitrogen_CC3_6-31+G(d).dat index 000c8912..1aabd0ef 100644 --- a/static/data/abs/dinitrogen_CC3_6-31+G(d).dat +++ b/static/data/abs/dinitrogen_CC3_6-31+G(d).dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.46 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.47 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.29 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.44 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.51 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.85 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.10 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.46 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.47 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.29 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.44 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.51 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.85 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.10 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat index adabdf4d..eb4ed852 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.44 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.23 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.14 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.64 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.67 _ _ false - 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.07 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.97 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.78 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.44 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.23 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.14 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.64 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.67 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.07 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.97 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.78 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat index 076dedb8..60ecc770 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.87 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.90 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.71 _ _ false - 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.68 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.90 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat index 663b331a..958bb4e3 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.68 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat index 511fb882..49cc3bb6 100644 --- a/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.36 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.33 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.04 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.14 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.52 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.36 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.33 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.04 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.14 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.52 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat index 4dc1147e..a75467a5 100644 --- a/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.35 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.06 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.27 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.16 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.35 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.06 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.27 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.16 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat index 3b74eb5c..88f84cb5 100644 --- a/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.05 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.13 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false - 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.05 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.13 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat b/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat index 45ca03fc..a32e004f 100644 --- a/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.43 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.47 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.23 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.48 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.79 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.08 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.43 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.47 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.23 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.48 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.79 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.08 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat index b0e5a27e..ff6e324c 100644 --- a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.13 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.69 _ _ false - 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.13 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.69 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat index f2f8d573..aa2721a8 100644 --- a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.97 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.09 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.02 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.66 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.97 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.09 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.02 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.66 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat b/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat index bf72be72..7a73ebdc 100644 --- a/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat +++ b/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.48 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.26 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.32 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.51 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.82 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.09 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.78 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.48 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.26 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.32 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.51 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.82 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.09 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.78 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat index 96405095..72ec5327 100644 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.44 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.20 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.13 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.59 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.68 _ _ false - 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.06 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.76 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.44 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.20 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.13 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.59 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.06 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.76 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat index 9c730ac4..83d8c517 100644 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.31 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.28 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.89 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.37 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.71 _ _ false - 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.31 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.28 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.89 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.37 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat index 4f0cecfe..70ff5174 100644 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.14 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.45 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.68 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.14 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.45 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat index 8dac9163..0109d798 100644 --- a/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.41 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.00 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.44 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.15 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.43 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.26 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.67 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.66 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.09 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.91 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.41 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.00 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.44 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.15 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.43 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.26 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.67 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.66 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.09 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.91 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false diff --git a/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat index 1b69d331..27265253 100644 --- a/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.66 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.85 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.67 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.64 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.75 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 14.52 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.20 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.33 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.66 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.85 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.67 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.64 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.75 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 14.52 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.20 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.33 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false diff --git a/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat index 1dd78605..87238af7 100644 --- a/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.33 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.99 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.25 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.33 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.99 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.25 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false diff --git a/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat index df2389e7..768e2f75 100644 --- a/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.37 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.09 _ _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.56 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.13 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.43 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.22 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.73 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.16 _ _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.94 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.37 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.09 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.56 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.13 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.43 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.22 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.73 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.16 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.94 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false diff --git a/static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat index bc952197..871fc637 100644 --- a/static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 92.6 _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 97.2 _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 95.9 0.000 false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.98 92.2 _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.03 82.9 0.229 false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 92.8 0.296 false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.46 87.4 0.000 false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 99.3 _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.01 98.4 _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 99.3 _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.66 98.8 _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 92.6 _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 97.2 _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 95.9 0.000 false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.98 92.2 _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.03 82.9 0.229 false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 92.8 0.296 false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.46 87.4 0.000 false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 99.3 _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.01 98.4 _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 99.3 _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.66 98.8 _ false diff --git a/static/data/abs/dinitrogen_TBE_CBS.dat b/static/data/abs/dinitrogen_TBE_CBS.dat index dea687e1..004a754d 100644 --- a/static/data/abs/dinitrogen_TBE_CBS.dat +++ b/static/data/abs/dinitrogen_TBE_CBS.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 92.6 _ false - 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.91 97.2 _ false - 1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 95.9 0.000 false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.30 92.2 _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.73 82.9 0.229 false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 12.95 92.8 0.296 false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.27 87.4 0.000 false - 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.74 99.3 _ false - 1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 98.4 _ false - 1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.88 99.3 _ false - 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.65 98.8 _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 92.6 _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.91 97.2 _ false + 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 95.9 0.000 false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.30 92.2 _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.73 82.9 0.229 false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 12.95 92.8 0.296 false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.27 87.4 0.000 false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.74 99.3 _ false + 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 98.4 _ false + 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.88 99.3 _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.65 98.8 _ false diff --git a/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat index 47e18835..65f9efec 100644 --- a/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.05 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.12 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false - 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.05 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.12 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false diff --git a/static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat index 8a48b184..8986b2dd 100644 --- a/static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.34 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.92 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.31 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.89 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.1 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.2 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.7 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.74 _ _ false - 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.03 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.88 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.34 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.92 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.31 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.89 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.1 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.2 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.7 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.74 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.03 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.88 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false diff --git a/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat index 391da661..888caaee 100644 --- a/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.34 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.29 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.98 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.03 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.46 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false - 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.01 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.34 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.29 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.98 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.03 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.46 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.01 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false diff --git a/static/data/abs/dinitrogen_exp.dat b/static/data/abs/dinitrogen_exp.dat index e5857c10..b650b5b9 100644 --- a/static/data/abs/dinitrogen_exp.dat +++ b/static/data/abs/dinitrogen_exp.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.31 _ _ false - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.92 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.78 _ _ false - 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 12.96 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.10 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.75 _ _ false - 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.88 _ _ false - 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.67 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.31 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.92 _ _ false + 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.78 _ _ false + 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 12.96 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.10 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.75 _ _ false + 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.88 _ _ false + 1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.67 _ _ false diff --git a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat index 1c1458dd..9e184b95 100644 --- a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true + 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false diff --git a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat index f5741b7d..4c865125 100644 --- a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.20 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.80 _ _ true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 8.12 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.20 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.80 _ _ true + 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 8.12 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false diff --git a/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat index b4445d64..e73fc6a9 100644 --- a/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.31 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.31 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true + 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat index f1576356..e56e4712 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.65 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.31 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.65 _ _ true + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.31 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat index d312aa95..60ba3c30 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.78 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.39 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.78 _ _ true + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat index df854fd4..54a03617 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.40 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true + 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.40 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat index 399694f5..bff67e9b 100644 --- a/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.79 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.79 _ _ true + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.43 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_CC3_6-31+G(d).dat b/static/data/abs/formamide_CC3_6-31+G(d).dat index 9bd41577..cf9e7a40 100644 --- a/static/data/abs/formamide_CC3_6-31+G(d).dat +++ b/static/data/abs/formamide_CC3_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.83 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.55 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.92 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.92 _ _ false diff --git a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat index 9135499c..0a827d2d 100644 --- a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.65 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.31 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.65 _ _ true + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true + 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.31 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false diff --git a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat index cd584fe3..2d312fcd 100644 --- a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.40 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true + 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.40 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat index 3b945804..d73f54cf 100644 --- a/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.66 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 _ _ true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.65 _ _ true + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 _ _ true + 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.65 _ _ true diff --git a/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat index 69105496..73c5182f 100644 --- a/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.46 _ _ true + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.83 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ true + 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.46 _ _ true diff --git a/static/data/abs/formamide_CCSDT_6-31+G(d).dat b/static/data/abs/formamide_CCSDT_6-31+G(d).dat index 5b902c6f..c733dc22 100644 --- a/static/data/abs/formamide_CCSDT_6-31+G(d).dat +++ b/static/data/abs/formamide_CCSDT_6-31+G(d).dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.79 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 _ _ false diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat index 8871804d..41a9813c 100644 --- a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.68 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.64 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.29 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.39 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.64 _ _ true + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.62 _ _ true + 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.29 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat index 3ab1de4d..cad50c3c 100644 --- a/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.63 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.38 _ _ true + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.74 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3p) 7.38 _ _ true diff --git a/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat index c0abaa32..5b092dfa 100644 --- a/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.99 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.78 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.99 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true + 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.78 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false diff --git a/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat index 0a328491..55bbf581 100644 --- a/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.82 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.31 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.82 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true + 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false diff --git a/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat index d921c668..a0bbe790 100644 --- a/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.26 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ true + 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.83 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false diff --git a/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat index 0194646d..d324040b 100644 --- a/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.72 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.94 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.94 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false diff --git a/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat index b78b9429..e037e438 100644 --- a/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.65 90.8 0.000 false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.77 88.6 0.001 true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.63 89.3 0.251 true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.38 89.6 0.111 true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.38 97.7 _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.65 90.8 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.77 88.6 0.001 true + 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.63 89.3 0.251 true + 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.38 89.6 0.111 true + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.38 97.7 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false diff --git a/static/data/abs/formamide_TBE_CBS.dat b/static/data/abs/formamide_TBE_CBS.dat index 54e9e2f5..5f5a7cdb 100644 --- a/static/data/abs/formamide_TBE_CBS.dat +++ b/static/data/abs/formamide_TBE_CBS.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.63 90.8 0.000 false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.81 88.6 0.001 true - 1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.64 89.3 0.251 true - 1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.41 89.6 0.111 true - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.37 97.7 _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.63 90.8 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.81 88.6 0.001 true + 1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.64 89.3 0.251 true + 1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.41 89.6 0.111 true + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.37 97.7 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat index f4126dd4..d93b2e31 100644 --- a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.70 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.67 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.64 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.67 _ _ true + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.64 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat index 87bbcdd5..ffad8798 100644 --- a/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.7 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.4 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.7 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.7 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.4 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.7 _ _ false diff --git a/static/data/abs/formamide_exp.dat b/static/data/abs/formamide_exp.dat index a138261f..9deb2564 100644 --- a/static/data/abs/formamide_exp.dat +++ b/static/data/abs/formamide_exp.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.8 _ _ false - 1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.35 _ _ true - 1 1 A_1 2 1 A^\prime (\pi \rightarrow \pi^\star) 7.37 _ _ true - 1 1 A_1 3 1 A^\prime (n \rightarrow 3p) 7.73 _ _ true - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.2 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 6 _ _ true + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.8 _ _ false + 1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.35 _ _ true + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.37 _ _ true + 1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.73 _ _ true + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.2 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 6 _ _ true diff --git a/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat index c8ca30e5..f2323122 100644 --- a/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (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_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.18 _ _ false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.39 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.18 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.39 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false diff --git a/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat index d660ab8e..4f7ca608 100644 --- a/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (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_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false - 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.16 _ _ false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.16 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false diff --git a/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat b/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat index e0c06fc0..283bdcf5 100644 --- a/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (n \rightarrow \pi^\star) 2.94 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.81 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.72 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.22 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow3p) 7.72 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.35 _ _ false diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat index 117ec037..e6a1aa78 100644 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (n \rightarrow \pi^\star) 2.88 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.75 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.74 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.50 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.92 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.19 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.75 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow3p) 7.74 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.50 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat index c37b09f6..60a75266 100644 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (n \rightarrow \pi^\star) 2.90 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.55 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow3p) 7.55 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.34 _ _ false diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat index 78727a33..c7169bd1 100644 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (n \rightarrow \pi^\star) 2.88 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.72 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow3p) 7.72 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat index a13ca2fa..0f6182dc 100644 --- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (n \rightarrow \pi^\star) 2.88 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.67 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow3p) 7.67 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat index 1952bd58..0cd9aa8e 100644 --- a/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (n \rightarrow \pi^\star) 2.88 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.72 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow3p) 7.72 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat index aef7b2b7..2dab167a 100644 --- a/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (n \rightarrow \pi^\star) 2.87 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.73 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.87 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow3p) 7.73 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/glyoxal_CC3_6-31+G(d).dat b/static/data/abs/glyoxal_CC3_6-31+G(d).dat index 1050c1eb..dce15497 100644 --- a/static/data/abs/glyoxal_CC3_6-31+G(d).dat +++ b/static/data/abs/glyoxal_CC3_6-31+G(d).dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (n \rightarrow \pi^\star) 2.94 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.81 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.72 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.22 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.72 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.35 _ _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat index 1e9b72fe..4faf90f0 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (n \rightarrow \pi^\star) 2.90 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.55 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.55 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.34 _ _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat index b4f0eefe..a856f778 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true - 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.67 _ _ false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.67 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat index 9c7ac2cf..7607f738 100644 --- a/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.92 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.71 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.92 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.71 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat index 7b868e82..88e8d046 100644 --- a/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.30 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 7.26 _ _ true - 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.74 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 7.26 _ _ true + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.74 _ _ false diff --git a/static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat b/static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat index f9f43306..dcff0d09 100644 --- a/static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.67 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.79 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.76 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.67 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.79 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.76 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_6-31+G(d).dat b/static/data/abs/glyoxal_CCSDT_6-31+G(d).dat index 9873751c..008838a5 100644 --- a/static/data/abs/glyoxal_CCSDT_6-31+G(d).dat +++ b/static/data/abs/glyoxal_CCSDT_6-31+G(d).dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (n \rightarrow \pi^\star) 2.94 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.24 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.83 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.74 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.24 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.74 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.35 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat index 3cfbf7eb..a19e3e42 100644 --- a/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (n \rightarrow \pi^\star) 2.90 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.61 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.56 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.19 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.56 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.34 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat index 109f2f3c..4dc42170 100644 --- a/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (n \rightarrow \pi^\star) 2.88 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.35 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.61 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.69 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.89 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.35 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.69 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat index 4eb7fe5e..7d0e36ed 100644 --- a/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (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_u (\mathrm{V}; n \rightarrow \pi^\star) 3.01 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.42 _ _ false - 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 7.12 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.84 _ _ false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.56 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.10 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.01 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.42 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 7.12 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.84 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.56 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.23 _ _ false diff --git a/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat index 8c8ec5ad..35760d58 100644 --- a/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (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_u (\mathrm{V}; n \rightarrow \pi^\star) 3.01 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 7.01 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.25 _ _ false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.59 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.01 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 7.01 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.25 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.59 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.54 _ _ false diff --git a/static/data/abs/glyoxal_FCI_6-31+G(d).dat b/static/data/abs/glyoxal_FCI_6-31+G(d).dat index bf319ede..0ebd1780 100644 --- a/static/data/abs/glyoxal_FCI_6-31+G(d).dat +++ b/static/data/abs/glyoxal_FCI_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.93 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ true - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.54 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.93 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ true + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.54 _ _ false diff --git a/static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat index c6892ea8..f0e14532 100644 --- a/static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (n \rightarrow \pi^\star) 2.90 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.64 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.84 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.99 _ _ false - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.84 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.33 _ _ false diff --git a/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat index 87a36da6..1a9bf908 100644 --- a/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.86 _ _ false - 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.94 _ _ false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.44 _ _ false - 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.88 _ _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.94 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.44 _ _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.13 _ _ false diff --git a/static/data/abs/glyoxal_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_TBE(FC)_aug-cc-pVTZ.dat index 8b005640..fefa7861 100644 --- a/static/data/abs/glyoxal_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_TBE(FC)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 91.0 0.000 false - 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.24 88.3 _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.61 0.5 _ true - 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.57 83.9 _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.71 91.7 0.095 false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 97.6 _ false - 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.89 97.4 _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 98.5 _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 98.8 _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 91.0 0.000 false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.24 88.3 _ false + 1 1 A_g 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.61 0.5 _ true + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.57 83.9 _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.71 91.7 0.095 false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 97.6 _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.89 97.4 _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 98.5 _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 98.8 _ false diff --git a/static/data/abs/glyoxal_TBE_CBS.dat b/static/data/abs/glyoxal_TBE_CBS.dat index e9216775..1f9a901b 100644 --- a/static/data/abs/glyoxal_TBE_CBS.dat +++ b/static/data/abs/glyoxal_TBE_CBS.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (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_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 91.0 0.000 false - 1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.25 88.3 _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.60 0.5 _ true - 1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 83.9 _ false - 1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.78 91.7 0.095 false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.50 97.6 _ false - 1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.91 97.4 _ false - 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 98.5 _ false - 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 98.8 _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 91.0 0.000 false + 1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.25 88.3 _ false + 1 1 A_g 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.60 0.5 _ true + 1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 83.9 _ false + 1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.78 91.7 0.095 false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.50 97.6 _ false + 1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.91 97.4 _ false + 1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 98.5 _ false + 1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 98.8 _ false diff --git a/static/data/abs/glyoxal_exp.dat b/static/data/abs/glyoxal_exp.dat index 2a0c3a56..e026d8f4 100644 --- a/static/data/abs/glyoxal_exp.dat +++ b/static/data/abs/glyoxal_exp.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.8 _ _ false - 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.4 _ _ true - 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 7.45 _ _ false - 1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.7 _ _ true - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.5 _ _ false - 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.8 _ _ true - 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.2 _ _ true + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.8 _ _ false + 1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.4 _ _ true + 1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.7 _ _ true + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.5 _ _ false + 1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.8 _ _ true + 1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.2 _ _ true diff --git a/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat index fd11db90..575e0e03 100644 --- a/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.75 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.75 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat index f06731aa..24572bdd 100644 --- a/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.69 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.94 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.94 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.69 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat b/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat index 3ee31408..1a8abd27 100644 --- a/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 7.04 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.72 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.77 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow 3p) 7.04 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.72 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.48 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat index 907935c4..b026c044 100644 --- a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.60 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 6.93 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.57 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.60 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow 3p) 6.93 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.57 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.37 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat index 4d66a86b..4a6662bc 100644 --- a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.73 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.53 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 6.86 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.70 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.75 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.73 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow 3p) 6.86 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.70 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.33 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat index cde7a72f..970a0bfd 100644 --- a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.71 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 6.87 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.67 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.71 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow 3p) 6.87 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.67 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.33 _ _ false diff --git a/static/data/abs/imidazole_CC3_6-31+G(d).dat b/static/data/abs/imidazole_CC3_6-31+G(d).dat index 377c803d..5dadbb29 100644 --- a/static/data/abs/imidazole_CC3_6-31+G(d).dat +++ b/static/data/abs/imidazole_CC3_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 7.04 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.72 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.77 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow 3p) 7.04 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.72 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.48 _ _ false diff --git a/static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat b/static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat index dc22594a..09b11857 100644 --- a/static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.60 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 6.93 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.57 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.60 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow 3p) 6.93 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.57 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.37 _ _ false diff --git a/static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat index 10cafa0b..659e3b6f 100644 --- a/static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.87 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.87 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.33 _ _ false diff --git a/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat index af2c863c..bbc02d5f 100644 --- a/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.53 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false diff --git a/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat index d06351b2..67e5f469 100644 --- a/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ false diff --git a/static/data/abs/imidazole_CCSDT_6-31+G(d).dat b/static/data/abs/imidazole_CCSDT_6-31+G(d).dat index d9b167f4..d202e03e 100644 --- a/static/data/abs/imidazole_CCSDT_6-31+G(d).dat +++ b/static/data/abs/imidazole_CCSDT_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.81 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.72 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.77 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow 3p) 7.02 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.72 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.46 _ _ false diff --git a/static/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat index 488e5452..4c5658a0 100644 --- a/static/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.60 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 6.89 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.56 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.60 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow 3p) 6.89 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.56 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.35 _ _ false diff --git a/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat index a8f20c18..ef78eb6d 100644 --- a/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.68 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.77 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 7.02 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.68 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.77 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.40 _ _ false diff --git a/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat index 688a391c..595a0c7f 100644 --- a/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.81 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.52 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.81 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false diff --git a/static/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat index cd29bf20..183623e8 100644 --- a/static/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.93 _ _ false - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.96 _ _ false - 1 1 A_1 2 1 A^\prime (\pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.91 _ _ false - 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.91 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.93 _ _ false + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.91 _ _ false + 1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.48 _ _ false diff --git a/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat index 1c309631..2f3b752a 100644 --- a/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.91 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.66 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.87 _ _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 _ _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.91 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.87 _ _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.28 _ _ false diff --git a/static/data/abs/imidazole_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_TBE(FC)_aug-cc-pVTZ.dat index bae1c731..68096725 100644 --- a/static/data/abs/imidazole_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_TBE(FC)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.71 93.0 0.001 false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 89.6 0.124 false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 93.6 0.028 false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.83 88.9 0.035 true - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.73 98.3 _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.66 97.6 _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 97.9 _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 97.3 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.71 93.0 0.001 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 89.6 0.124 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 93.6 0.028 false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.83 88.9 0.035 true + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.73 98.3 _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.66 97.6 _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 97.9 _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 97.3 _ false diff --git a/static/data/abs/imidazole_TBE_CBS.dat b/static/data/abs/imidazole_TBE_CBS.dat index 6cb78833..ff3dcafb 100644 --- a/static/data/abs/imidazole_TBE_CBS.dat +++ b/static/data/abs/imidazole_TBE_CBS.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.73 93.0 0.001 false - 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 89.6 0.124 false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.53 93.6 0.028 false - 1 1 A_1 2 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.82 88.9 0.035 true - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 98.3 _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.69 97.6 _ false - 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 97.9 _ false - 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 97.3 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.73 93.0 0.001 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 89.6 0.124 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.53 93.6 0.028 false + 1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.82 88.9 0.035 true + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 98.3 _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.69 97.6 _ false + 1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 97.9 _ false + 1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 97.3 _ false diff --git a/static/data/abs/imidazole_exp.dat b/static/data/abs/imidazole_exp.dat index f0cb7843..941e109a 100644 --- a/static/data/abs/imidazole_exp.dat +++ b/static/data/abs/imidazole_exp.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.2 _ _ true - 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.4 _ _ true + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.2 _ _ true + 1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.4 _ _ true diff --git a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat index 95c475e9..d186aaeb 100644 --- a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat index 48a6cb33..c7edc77f 100644 --- a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat index 44eb485e..42f7adc2 100644 --- a/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat index ea2ab893..fa723beb 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat index ea5d861a..0ad3cf9b 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat index 43663080..d7ec73d0 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat index 801bef15..e9422e3b 100644 --- a/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat index 118b9363..b8891bda 100644 --- a/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false diff --git a/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat index 846cf137..295bb1f9 100644 --- a/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false diff --git a/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat index 68987152..6a1d5a28 100644 --- a/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.60 _ _ false diff --git a/static/data/abs/methanimine_CC3_6-31+G(d).dat b/static/data/abs/methanimine_CC3_6-31+G(d).dat index 4cb41e71..c39d9a19 100644 --- a/static/data/abs/methanimine_CC3_6-31+G(d).dat +++ b/static/data/abs/methanimine_CC3_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.34 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.34 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false diff --git a/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat index 087e7bfa..613be93f 100644 --- a/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat index f2d2db49..29f4920f 100644 --- a/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat index aa42af52..28fff2fb 100644 --- a/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false diff --git a/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat index 44afecd0..22fabd5f 100644 --- a/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.22 _ _ false diff --git a/static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat b/static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat index 645f5b0a..d62fa34c 100644 --- a/static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.33 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false diff --git a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat index 607cb612..b89acbb9 100644 --- a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.25 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.25 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat index de1d7191..fa3942bf 100644 --- a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CCSDT_6-31+G(d).dat b/static/data/abs/methanimine_CCSDT_6-31+G(d).dat index ac9573ca..d4a632d9 100644 --- a/static/data/abs/methanimine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/methanimine_CCSDT_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false diff --git a/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat index 4f431993..b21ce624 100644 --- a/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.24 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat index 7eb3e4b0..f92846db 100644 --- a/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.19 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat index b24b3217..eecdd0bc 100644 --- a/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat index 160e7a2b..e5e0f85b 100644 --- a/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.38 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false diff --git a/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat index ec8c364c..8c24e368 100644 --- a/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat index 1144a672..ea9c0d02 100644 --- a/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat index fbed887f..4f01c55a 100644 --- a/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 90.7 0.003 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 98.1 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 90.7 0.003 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 98.1 _ false diff --git a/static/data/abs/methanimine_TBE_CBS.dat b/static/data/abs/methanimine_TBE_CBS.dat index 538f0da0..e3aa3714 100644 --- a/static/data/abs/methanimine_TBE_CBS.dat +++ b/static/data/abs/methanimine_TBE_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.21 90.7 0.003 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.64 98.1 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.21 90.7 0.003 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.64 98.1 _ false diff --git a/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat b/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat index b3606a54..50f98f57 100644 --- a/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.25 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.25 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat b/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat index 32803701..ea3e7453 100644 --- a/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.65 _ _ false diff --git a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat index c2657685..b8dc1730 100644 --- a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false diff --git a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat index e235dc55..82c636a9 100644 --- a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 3.00 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 3.00 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false diff --git a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat index 3c0c3590..36e6c0a0 100644 --- a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.84 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.12 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.84 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.12 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat index c995cf9c..71eaa2b8 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.00 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.20 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat index e491f27b..924f7128 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.74 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.35 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.15 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.74 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.35 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.15 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat index d542fd51..c433da76 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.31 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.31 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat index 9c4bd2aa..560c7b47 100644 --- a/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.73 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.36 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.73 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.36 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat b/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat index 1c364dd7..6cab9ee1 100644 --- a/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat +++ b/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.02 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.49 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.14 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.02 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.49 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat index eb7a31d6..587a3d93 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.00 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.20 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat index c610d39a..1298f951 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.31 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.31 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat index 16eb5387..50b59b35 100644 --- a/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.33 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.33 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat index 9a9fe9bf..aac0a3aa 100644 --- a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 6.02 _ _ true - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.38 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 6.02 _ _ true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.38 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat index 04c063fa..159f8c74 100644 --- a/static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat +++ b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.00 _ _ false - 1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.13 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.00 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat index 2cb68089..a17c4078 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.98 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.19 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.12 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.19 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.12 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat index 907d2039..1839019e 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.95 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.30 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.95 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.30 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat index 811baa61..64ffa092 100644 --- a/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.43 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.11 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.43 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.11 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat index b461ded8..cda1f7ab 100644 --- a/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.03 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.89 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.18 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.03 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.89 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.18 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false diff --git a/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat index eac41ef4..b8dd4605 100644 --- a/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false diff --git a/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat index e977203f..eba8ed20 100644 --- a/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.51 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.99 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.51 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.99 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false diff --git a/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat index 7395be5f..9c0d462c 100644 --- a/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 93.0 0.000 false - 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 4.72 2.5 0.000 true - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.40 90.8 0.006 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 98.9 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 93.0 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 4.72 2.5 0.000 true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.40 90.8 0.006 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 98.9 _ false diff --git a/static/data/abs/nitrosomethane_TBE_CBS.dat b/static/data/abs/nitrosomethane_TBE_CBS.dat index 4713918a..37e35918 100644 --- a/static/data/abs/nitrosomethane_TBE_CBS.dat +++ b/static/data/abs/nitrosomethane_TBE_CBS.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.95 93.0 0.000 false - 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 4.69 2.5 0.000 true - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.42 90.8 0.006 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.9 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.95 93.0 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 4.69 2.5 0.000 true + 1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.42 90.8 0.006 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.9 _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat index 689ffbf7..4efebace 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.99 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.29 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.15 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.99 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.15 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.56 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat index b0572f23..2ee057da 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.0 _ _ false - 1 1 A_1 1 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.72 _ _ true - 1 1 A_1 2 1 A^\prime (n \rightarrow 3s/3p) 6.4 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.16 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.0 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.72 _ _ true + 1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.4 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.16 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.60 _ _ false diff --git a/static/data/abs/nitrosomethane_exp.dat b/static/data/abs/nitrosomethane_exp.dat index 888b4df8..851cc6a4 100644 --- a/static/data/abs/nitrosomethane_exp.dat +++ b/static/data/abs/nitrosomethane_exp.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat index 5ab494af..046ebba5 100644 --- a/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.73 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.67 _ _ false diff --git a/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat b/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat index 1768f490..de192a12 100644 --- a/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat b/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat index 26a3fea5..f6a0f0dc 100644 --- a/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat index 728ee03a..f81340b5 100644 --- a/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat index 0ad0ad72..ce95931d 100644 --- a/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat index 373fc8d9..4ed8b383 100644 --- a/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat index 5d592b36..9281da8a 100644 --- a/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat index 5fd1e0d7..1cb6b71f 100644 --- a/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/propynal_CC3_6-31+G(d).dat b/static/data/abs/propynal_CC3_6-31+G(d).dat index bb9b7754..a9259d36 100644 --- a/static/data/abs/propynal_CC3_6-31+G(d).dat +++ b/static/data/abs/propynal_CC3_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/propynal_CC3_aug-cc-pVDZ.dat b/static/data/abs/propynal_CC3_aug-cc-pVDZ.dat index 148ebb42..eed4e2d1 100644 --- a/static/data/abs/propynal_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/propynal_CC3_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/static/data/abs/propynal_CC3_aug-cc-pVTZ.dat b/static/data/abs/propynal_CC3_aug-cc-pVTZ.dat index 81a5b5dd..f4c79731 100644 --- a/static/data/abs/propynal_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat index 3bee8823..cb83b1db 100644 --- a/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.57 _ _ false diff --git a/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat index 3303bd88..0abdf27e 100644 --- a/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 _ _ false diff --git a/static/data/abs/propynal_CCSDT_6-31+G(d).dat b/static/data/abs/propynal_CCSDT_6-31+G(d).dat index 9bdd417d..d0a599ce 100644 --- a/static/data/abs/propynal_CCSDT_6-31+G(d).dat +++ b/static/data/abs/propynal_CCSDT_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.87 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.73 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.54 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.47 _ _ false diff --git a/static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat index 81de3a63..7b0d3781 100644 --- a/static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.48 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat index d673be62..82e3db4b 100644 --- a/static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.80 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat index 92d47783..87873c91 100644 --- a/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat index a76f331e..ce893f67 100644 --- a/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false diff --git a/static/data/abs/propynal_FCI_6-31+G(d).dat b/static/data/abs/propynal_FCI_6-31+G(d).dat index ca5db1a9..5fca0139 100644 --- a/static/data/abs/propynal_FCI_6-31+G(d).dat +++ b/static/data/abs/propynal_FCI_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.54 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat index 7e440de4..21deca4b 100644 --- a/static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.59 _ _ false - 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat index c7ff6448..03139003 100644 --- a/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.40 _ _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false diff --git a/static/data/abs/propynal_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/propynal_TBE(FC)_aug-cc-pVTZ.dat index 4ed54fba..10da7e3f 100644 --- a/static/data/abs/propynal_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_TBE(FC)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 89.0 0.000 false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 92.9 0.000 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.47 97.4 _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 98.3 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 89.0 0.000 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 92.9 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.47 97.4 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 98.3 _ false diff --git a/static/data/abs/propynal_TBE_CBS.dat b/static/data/abs/propynal_TBE_CBS.dat index 2531c9b0..52496f20 100644 --- a/static/data/abs/propynal_TBE_CBS.dat +++ b/static/data/abs/propynal_TBE_CBS.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.81 89.0 0.000 false - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 92.9 0.000 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 97.4 _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 98.3 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.81 89.0 0.000 false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 92.9 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 97.4 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 98.3 _ false diff --git a/static/data/abs/propynal_exp.dat b/static/data/abs/propynal_exp.dat index 077277f7..d1190916 100644 --- a/static/data/abs/propynal_exp.dat +++ b/static/data/abs/propynal_exp.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.24 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 2.99 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.24 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 2.99 _ _ false diff --git a/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat index c993029a..b4685450 100644 --- a/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.08 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.74 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.08 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.74 _ _ false diff --git a/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat index 44f087b7..a15d4191 100644 --- a/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.20 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.84 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.84 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat b/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat index 3088c7b1..b86b3bc0 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.84 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.84 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat index 19435387..5e99380c 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat index 1c63fea1..61d61a76 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.06 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat index 5a3a497d..806c3794 100644 --- a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.05 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat index 798a27e8..649e52c2 100644 --- a/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.04 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.04 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/static/data/abs/thiopropynal_CC3_6-31+G(d).dat b/static/data/abs/thiopropynal_CC3_6-31+G(d).dat index b93d6298..e07ed535 100644 --- a/static/data/abs/thiopropynal_CC3_6-31+G(d).dat +++ b/static/data/abs/thiopropynal_CC3_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.84 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.84 _ _ false diff --git a/static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat b/static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat index 79118964..eaec215f 100644 --- a/static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat index 4ea71ea0..538ba500 100644 --- a/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.05 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat index 6e5d728c..15b40590 100644 --- a/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.07 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat index 48d0c9f0..4dd74c96 100644 --- a/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.08 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.08 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat b/static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat index 428d9fca..95b48eda 100644 --- a/static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat +++ b/static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.06 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat index 21002c50..6c860f9a 100644 --- a/static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.06 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat index d000789c..8d5523ad 100644 --- a/static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.03 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.03 _ _ false diff --git a/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat index 8ea6e4a0..31f263a2 100644 --- a/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.15 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.15 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat index c46a6b4e..c914c996 100644 --- a/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.14 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.83 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.14 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/thiopropynal_FCI_6-31+G(d).dat b/static/data/abs/thiopropynal_FCI_6-31+G(d).dat index 7bb6cb31..01e32da5 100644 --- a/static/data/abs/thiopropynal_FCI_6-31+G(d).dat +++ b/static/data/abs/thiopropynal_FCI_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.08 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.08 _ _ false diff --git a/static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat index ba810620..aaf16066 100644 --- a/static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.05 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat index 1b7ae241..badabd69 100644 --- a/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.06 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.79 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.79 _ _ false diff --git a/static/data/abs/thiopropynal_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_TBE(FC)_aug-cc-pVTZ.dat index ea7d80ee..d94930de 100644 --- a/static/data/abs/thiopropynal_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.03 87.5 0.000 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.80 97.2 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.03 87.5 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.80 97.2 _ false diff --git a/static/data/abs/thiopropynal_TBE_CBS.dat b/static/data/abs/thiopropynal_TBE_CBS.dat index eed89b38..fa499258 100644 --- a/static/data/abs/thiopropynal_TBE_CBS.dat +++ b/static/data/abs/thiopropynal_TBE_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.04 87.5 0.000 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 97.2 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.04 87.5 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 97.2 _ false diff --git a/static/data/abs/thiopropynal_exp.dat b/static/data/abs/thiopropynal_exp.dat index 6fefa690..d22cdf2a 100644 --- a/static/data/abs/thiopropynal_exp.dat +++ b/static/data/abs/thiopropynal_exp.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false - 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.64 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.64 _ _ false diff --git a/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat index 6f3997f0..13a70654 100644 --- a/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false diff --git a/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat index dadc4eef..b099f0bb 100644 --- a/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.08 _ _ false diff --git a/static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat index bb9a11a7..6166125a 100644 --- a/static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false diff --git a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat index 3765df2c..8f671f78 100644 --- a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.70 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.92 _ _ false diff --git a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat index b48091b8..b10db40f 100644 --- a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat index 6c8f9978..d07173fc 100644 --- a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.64 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat index c6b74fc8..c768cd8c 100644 --- a/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat b/static/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat index 8a5acd17..89ce67bd 100644 --- a/static/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat index 190f4728..5693b7e4 100644 --- a/static/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat index b6e64978..41049f13 100644 --- a/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat index 2a3687c4..5433e545 100644 --- a/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/fluo/acetylene_CC3_6-31+G(d).dat b/static/data/fluo/acetylene_CC3_6-31+G(d).dat index 5183068f..8224223a 100644 --- a/static/data/fluo/acetylene_CC3_6-31+G(d).dat +++ b/static/data/fluo/acetylene_CC3_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 _ _ false diff --git a/static/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat index 53654b3f..0eb6dfaa 100644 --- a/static/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.70 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.92 _ _ false diff --git a/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat index 855766ae..d479cd15 100644 --- a/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat index a8a1f917..128962ea 100644 --- a/static/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false diff --git a/static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat index 9133d7ed..aa8e5adc 100644 --- a/static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat b/static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat index 80fc442c..626ca584 100644 --- a/static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat +++ b/static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false diff --git a/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat index 5df4fb23..b251c962 100644 --- a/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.70 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.93 _ _ false diff --git a/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat index fc49a819..e0ec4887 100644 --- a/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false diff --git a/static/data/fluo/acetylene_CCSDT_6-31+G(d).dat b/static/data/fluo/acetylene_CCSDT_6-31+G(d).dat index 1644c509..3d9a458d 100644 --- a/static/data/fluo/acetylene_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/acetylene_CCSDT_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.07 _ _ false diff --git a/static/data/fluo/acetylene_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_CCSDT_aug-cc-pVDZ.dat index 0519d292..bfe1cd88 100644 --- a/static/data/fluo/acetylene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.72 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.72 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false diff --git a/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat index 72345491..44d79432 100644 --- a/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ false diff --git a/static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat index 636e0d5c..f57a5f84 100644 --- a/static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ false diff --git a/static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat index 6558cef5..0ee18a6b 100644 --- a/static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false diff --git a/static/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat index ab1da3b4..59dee47c 100644 --- a/static/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false diff --git a/static/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat index 6f2c4b67..884163cb 100644 --- a/static/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.65 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.65 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false diff --git a/static/data/fluo/acetylene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_TBE(FC)_aug-cc-pVTZ.dat index f56b8150..647fd958 100644 --- a/static/data/fluo/acetylene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.6 _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.6 _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 95.5 _ false diff --git a/static/data/fluo/acetylene_TBE_CBS.dat b/static/data/fluo/acetylene_TBE_CBS.dat index 0b8f5b49..b3418646 100644 --- a/static/data/fluo/acetylene_TBE_CBS.dat +++ b/static/data/fluo/acetylene_TBE_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 95.6 _ false + 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 95.6 _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 95.5 _ false diff --git a/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat index 38b75dfc..6980ab45 100644 --- a/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.71 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.71 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.93 _ _ false diff --git a/static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat index ac7dd3d5..7c100143 100644 --- a/static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.64 _ _ false + 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.64 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.85 _ _ false diff --git a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat index 63589212..75f20b1f 100644 --- a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.63 _ _ false +A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.63 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat index b6e30d70..e3e81313 100644 --- a/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.79 _ _ false +A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.79 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat index 6726ef91..e7e542e7 100644 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.70 _ _ false +A^\prime 1 1 A^{\prime\prime} _ 3.70 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat index f12bc456..02d7abbe 100644 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.60 _ _ false +A^\prime 1 1 A^{\prime\prime} _ 3.60 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat index af4ddf9b..1618c349 100644 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.54 _ _ false +A^\prime 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat index 2ee47353..0670c8c2 100644 --- a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.54 _ _ false +A^\prime 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat index 820d0bcf..3906a1ed 100644 --- a/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.54 _ _ false +A^\prime 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat index 20d0b123..d7e7f3d0 100644 --- a/static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.70 _ _ false +A^\prime 1 1 A^{\prime\prime} _ 3.70 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat index 83d903af..1fb4d76e 100644 --- a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.60 _ _ false +A^\prime 1 1 A^{\prime\prime} _ 3.60 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat index 33f6c5d0..35faed1b 100644 --- a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.54 _ _ false +A^\prime 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat index 8af7c006..927369ac 100644 --- a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 _ _ false +A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat index fa6bf057..069d0702 100644 --- a/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.58 _ _ false +A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat index 8be08b5b..be5d4276 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 _ _ false +A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat index de5e6fb6..71c1fc76 100644 --- a/static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.70 _ _ false +A^\prime 1 1 A^{\prime\prime} _ 3.70 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat index ec78bfaa..9eb53c3c 100644 --- a/static/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.60 _ _ false +A^\prime 1 1 A^{\prime\prime} _ 3.60 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat index 067e7ebd..f63e8f11 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.72 _ _ false +A^\prime 1 1 A^{\prime\prime} _ 3.72 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat index 1b577e9c..e157a00c 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.62 _ _ false +A^\prime 1 1 A^{\prime\prime} _ 3.62 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat index 34a56133..dfb05b22 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.56 _ _ false +A^\prime 1 1 A^{\prime\prime} _ 3.56 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat index 5adec14b..c38037ff 100644 --- a/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.58 _ _ false +A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat index b42a6ac6..b55cc55d 100644 --- a/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.83 _ _ false +A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat index 0335ffe4..417c3056 100644 --- a/static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.67 _ _ false +A^\prime 1 1 A^{\prime\prime} _ 3.67 _ _ false diff --git a/static/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat index 23ed7e40..49518d29 100644 --- a/static/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.59 _ _ false +A^\prime 1 1 A^{\prime\prime} _ 3.59 _ _ false diff --git a/static/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat index f974815b..e7d9eb90 100644 --- a/static/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} _ 3.50 _ _ false +A^\prime 1 1 A^{\prime\prime} _ 3.50 _ _ false diff --git a/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat index ad76e623..ab6e4dff 100644 --- a/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false +A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false diff --git a/static/data/fluo/cyanoacetylene_TBE(FC).dat b/static/data/fluo/cyanoacetylene_TBE(FC).dat index 5bb2f170..08ee7d9c 100644 --- a/static/data/fluo/cyanoacetylene_TBE(FC).dat +++ b/static/data/fluo/cyanoacetylene_TBE(FC).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 93.6 0.004 false +A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 93.6 0.004 false diff --git a/static/data/fluo/cyanoacetylene_TBE.dat b/static/data/fluo/cyanoacetylene_TBE.dat index da88dba2..d7eddcc0 100644 --- a/static/data/fluo/cyanoacetylene_TBE.dat +++ b/static/data/fluo/cyanoacetylene_TBE.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 93.6 0.004 false +A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 93.6 0.004 false diff --git a/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat index 25f885f1..ee069e49 100644 --- a/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.39 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.39 _ _ false diff --git a/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat index 0e4b798e..901538e6 100644 --- a/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat b/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat index 69078249..0ad3c877 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat +++ b/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.27 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- _ 5.27 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat index 966cb79f..ab55bb4e 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.04 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- _ 5.04 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat index b0b5714e..1e8f610b 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.19 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- _ 5.19 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat index 3ed34a87..ead8fbd1 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.05 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat index ee50b14a..276d3d50 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.06 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- _ 5.06 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat index adefc2c7..3ce965ad 100644 --- a/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.05 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat index b2823024..0760d491 100644 --- a/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.05 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat index a7bd0e0f..bed8b74a 100644 --- a/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.05 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3_6-31+G(d).dat b/static/data/fluo/cyanogen_CC3_6-31+G(d).dat index 77c7dd1e..f008d192 100644 --- a/static/data/fluo/cyanogen_CC3_6-31+G(d).dat +++ b/static/data/fluo/cyanogen_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.27 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- _ 5.27 _ _ false diff --git a/static/data/fluo/cyanogen_CC3_aug-cc-pV5Z.dat b/static/data/fluo/cyanogen_CC3_aug-cc-pV5Z.dat index 487a4299..3d8de4db 100644 --- a/static/data/fluo/cyanogen_CC3_aug-cc-pV5Z.dat +++ b/static/data/fluo/cyanogen_CC3_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.05 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_CC3_aug-cc-pVDZ.dat index 156b0054..ba3e211b 100644 --- a/static/data/fluo/cyanogen_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.19 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- _ 5.19 _ _ false diff --git a/static/data/fluo/cyanogen_CC3_aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3_aug-cc-pVQZ.dat index d95b4191..5c4ac529 100644 --- a/static/data/fluo/cyanogen_CC3_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.05 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat index 60273564..54d6229a 100644 --- a/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat index 4d58f046..a1bf3891 100644 --- a/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat index 2e900e1d..0eaaea1a 100644 --- a/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat b/static/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat index 8297142b..3c0b76a8 100644 --- a/static/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat +++ b/static/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.26 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- _ 5.26 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat index 68158909..6cf5ebba 100644 --- a/static/data/fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.18 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- _ 5.18 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDT_6-31+G(d).dat b/static/data/fluo/cyanogen_CCSDT_6-31+G(d).dat index cac92e8c..1b0fd536 100644 --- a/static/data/fluo/cyanogen_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/cyanogen_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.28 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- _ 5.28 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat index 3e1b19c7..8a42d682 100644 --- a/static/data/fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.20 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- _ 5.20 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat index cb466fa8..5327a9ed 100644 --- a/static/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.07 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- _ 5.07 _ _ false diff --git a/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat index ea2d0ccc..5b43c9b9 100644 --- a/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.13 _ _ false diff --git a/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat index 234fa387..c3264533 100644 --- a/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false diff --git a/static/data/fluo/cyanogen_FCI_6-31+G(d).dat b/static/data/fluo/cyanogen_FCI_6-31+G(d).dat index a60327c5..f4184b7c 100644 --- a/static/data/fluo/cyanogen_FCI_6-31+G(d).dat +++ b/static/data/fluo/cyanogen_FCI_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.31 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- _ 5.31 _ _ false diff --git a/static/data/fluo/cyanogen_FCI_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_FCI_aug-cc-pVDZ.dat index 91588710..ab9e2d3a 100644 --- a/static/data/fluo/cyanogen_FCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_FCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- _ 5.26 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- _ 5.26 _ _ false diff --git a/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat index 7e2fcd4a..d86dc99f 100644 --- a/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 \Sigma 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/fluo/cyanogen_TBE(FC).dat b/static/data/fluo/cyanogen_TBE(FC).dat index e2daae47..51622f24 100644 --- a/static/data/fluo/cyanogen_TBE(FC).dat +++ b/static/data/fluo/cyanogen_TBE(FC).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.05 93.4 _ false + 1 1 \Sigma 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.05 93.4 _ false diff --git a/static/data/fluo/cyanogen_TBE.dat b/static/data/fluo/cyanogen_TBE.dat index 7a5e8e6b..ca54e981 100644 --- a/static/data/fluo/cyanogen_TBE.dat +++ b/static/data/fluo/cyanogen_TBE.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 93.4 _ false + 1 1 \Sigma 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 93.4 _ false diff --git a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat index 1f361356..d25e6108 100644 --- a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false diff --git a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat index ee0f284a..072cac30 100644 --- a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false diff --git a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat index b933fe6b..9c5c7753 100644 --- a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat index fe6d4eca..fc99e989 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat index 88b4bf9d..50221d2e 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat index 939b4c9e..51f78980 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat index 90b8199b..f8600233 100644 --- a/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat index 488d5994..fc82c785 100644 --- a/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CC3_6-31+G(d).dat b/static/data/fluo/diazomethane_CC3_6-31+G(d).dat index 9123a2a9..0f3b4073 100644 --- a/static/data/fluo/diazomethane_CC3_6-31+G(d).dat +++ b/static/data/fluo/diazomethane_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.62 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.62 _ _ false diff --git a/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat index f2893e29..1b7a7826 100644 --- a/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat index 58e33bac..8feb2738 100644 --- a/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat index 5077e918..d0a22577 100644 --- a/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.73 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.73 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat index 0e55a47b..cfa40b8f 100644 --- a/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat b/static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat index 24714570..9e3b8507 100644 --- a/static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.60 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.60 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat index 429b67d2..ce2d4d54 100644 --- a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat index f2d79ec3..12f42f28 100644 --- a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat index 632d1462..25bffd62 100644 --- a/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false diff --git a/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat index 5b7897e3..f3abf4a7 100644 --- a/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false diff --git a/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat index 90368b9a..8743519f 100644 --- a/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.80 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.80 _ _ false diff --git a/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat index 506e9706..bab68984 100644 --- a/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.88 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.88 _ _ false diff --git a/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat index 4120c0ed..3189b1af 100644 --- a/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 87.4 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 87.4 _ false diff --git a/static/data/fluo/diazomethane_TBE_CBS.dat b/static/data/fluo/diazomethane_TBE_CBS.dat index 8b834062..375b6bc4 100644 --- a/static/data/fluo/diazomethane_TBE_CBS.dat +++ b/static/data/fluo/diazomethane_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 87.4 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 87.4 _ false diff --git a/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat index 16ed9c92..2eaaaca0 100644 --- a/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.65 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.65 _ _ false diff --git a/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat index 6c1c065e..9ac26e5d 100644 --- a/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.71 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.71 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat index 87c31f8b..887c001c 100644 --- a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat index cc75e301..b4fae6a5 100644 --- a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false diff --git a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat index 315e444a..1726adc5 100644 --- a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.97 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.97 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 7371dd6b..524b38f4 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.87 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.87 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 14c03ebe..71a7df9a 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.85 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat index 183585b0..124d6123 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index 72113739..ae31804b 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.85 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat index 2f277493..c3bf3ba8 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat index 8f24e6c9..a4191bce 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat index 7791d9b0..f3632ec8 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index 26ed93f3..a46b5961 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_6-31+G(d).dat b/static/data/fluo/formaldehyde_CC3_6-31+G(d).dat index f31610c6..f2174022 100644 --- a/static/data/fluo/formaldehyde_CC3_6-31+G(d).dat +++ b/static/data/fluo/formaldehyde_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat index 797dade5..92b69d8d 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.87 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.87 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat index 91c413c0..adb81680 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index 29c89de7..6e3cc829 100644 --- a/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 2bb354a1..b8ea7246 100644 --- a/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat b/static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat index eb4612da..dad75742 100644 --- a/static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat +++ b/static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat index 11ababf8..8c0621ff 100644 --- a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat index 4188ef50..889f9ae2 100644 --- a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat b/static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat index 2a214886..7761b887 100644 --- a/static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.85 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat index bc4fcac6..5b5085ba 100644 --- a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat index 336d3f8e..7dcf489d 100644 --- a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat index 01f38828..e769fcab 100644 --- a/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.93 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.93 _ _ false diff --git a/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat index 14e93819..0f2fbeb4 100644 --- a/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.90 _ _ false diff --git a/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index 2b664be1..ccfbb284 100644 --- a/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index c07861f0..e99b1672 100644 --- a/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.81 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.81 _ _ false diff --git a/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat index b1c171b4..489d0632 100644 --- a/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false diff --git a/static/data/fluo/formaldehyde_TBE_CBS.dat b/static/data/fluo/formaldehyde_TBE_CBS.dat index 3ad7a99b..bc2bfc6e 100644 --- a/static/data/fluo/formaldehyde_TBE_CBS.dat +++ b/static/data/fluo/formaldehyde_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat index 03383e00..afc8d672 100644 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat index dd175420..d4f1fce8 100644 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.80 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.80 _ _ false diff --git a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat index ea265417..c68ab341 100644 --- a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.19 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.19 _ _ false diff --git a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat index 5903dd7e..f54ff389 100644 --- a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat index 6424af04..c0013164 100644 --- a/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.26 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.26 _ _ false diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat index 543c9931..8d716e2d 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat index 42637329..f65c2bd9 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat index 7897b958..9d620257 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat index 386e0b8d..2d918723 100644 --- a/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat index b690088c..c6d65349 100644 --- a/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3_6-31+G(d).dat b/static/data/fluo/ketene_CC3_6-31+G(d).dat index b145c28f..dfbc1b6e 100644 --- a/static/data/fluo/ketene_CC3_6-31+G(d).dat +++ b/static/data/fluo/ketene_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false diff --git a/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat index a31e919e..fcefad6b 100644 --- a/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat index fc24fb40..11568018 100644 --- a/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat index 31734cb2..a725fba8 100644 --- a/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false diff --git a/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat index b19fcc33..33854d8c 100644 --- a/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false diff --git a/static/data/fluo/ketene_CCSDT_6-31+G(d).dat b/static/data/fluo/ketene_CCSDT_6-31+G(d).dat index d50f62a3..f35a5a00 100644 --- a/static/data/fluo/ketene_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/ketene_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false diff --git a/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat index 53c8cb14..2d053ca9 100644 --- a/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.99 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.99 _ _ false diff --git a/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat index 13880c18..e80222db 100644 --- a/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat index 39b174e1..85e5bc97 100644 --- a/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.13 _ _ false diff --git a/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat index c21ef138..2aec6783 100644 --- a/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.28 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.28 _ _ false diff --git a/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat index 605285fe..457d3e2d 100644 --- a/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.20 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.20 _ _ false diff --git a/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat index 57a5694b..457cc79f 100644 --- a/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false diff --git a/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat index 78aa81f3..e3fa33e0 100644 --- a/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false diff --git a/static/data/fluo/ketene_TBE_CBS.dat b/static/data/fluo/ketene_TBE_CBS.dat index a16461e1..3e842eae 100644 --- a/static/data/fluo/ketene_TBE_CBS.dat +++ b/static/data/fluo/ketene_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false diff --git a/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat index fb4e459b..aba7b94b 100644 --- a/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.96 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.96 _ _ false diff --git a/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat index 81c0369c..519126f0 100644 --- a/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat index 30931404..aa77fa93 100644 --- a/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false diff --git a/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat index 8f40c080..a8b03b50 100644 --- a/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.40 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.40 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat index f637792c..f65a1956 100644 --- a/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat index 7dd926f7..9019d9f6 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat index 72c5c202..e0ee91f1 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.67 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat index 8f84fc9c..bb30a3f2 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.69 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat index e8546da4..ade98b5f 100644 --- a/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.66 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.66 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat b/static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat index cdc36113..57ead7cf 100644 --- a/static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat +++ b/static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat index 3613e6b9..991d0890 100644 --- a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat index 5413d605..4f83a12d 100644 --- a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.69 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat index ccb49509..7f18bc0b 100644 --- a/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat index 6488508a..054ceb1c 100644 --- a/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat b/static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat index 2ad10396..e7d5b87e 100644 --- a/static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.70 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat index 29a474e0..98dea74b 100644 --- a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.69 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat index 6c4853a2..f52acbb1 100644 --- a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.66 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.66 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat index 4700a15b..0d1f4eaa 100644 --- a/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false diff --git a/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat index 477c5c1e..7a1b3b2c 100644 --- a/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.73 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.73 _ _ false diff --git a/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat index ea685974..649937d1 100644 --- a/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false diff --git a/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat index a95294b6..a5ab6026 100644 --- a/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.49 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.49 _ _ false diff --git a/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat index 2cd90d64..d2e9cd3c 100644 --- a/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 92.7 _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 92.7 _ false diff --git a/static/data/fluo/nitrosomethane_TBE_CBS.dat b/static/data/fluo/nitrosomethane_TBE_CBS.dat index 6bd9915c..1edec74c 100644 --- a/static/data/fluo/nitrosomethane_TBE_CBS.dat +++ b/static/data/fluo/nitrosomethane_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.66 92.7 _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.66 92.7 _ false diff --git a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat index 750db268..678e3c5e 100644 --- a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat index 4980fcd4..cf686265 100644 --- a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.7 _ _ false + 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.7 _ _ false