From 58a455cd78f2fd08f4fa7841f4749182448b8c3e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 27 May 2020 10:00:13 +0200 Subject: [PATCH] Fix Sigma initial states --- .../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 ++-- .../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 ++--- .../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 +- 127 files changed, 618 insertions(+), 618 deletions(-) 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 e8359337..c4ce9c3e 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false + 1 1 \Sigma^+ 3 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 e278196d..0b3bc80d 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.79 _ _ false + 1 1 \Sigma^+ 3 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 b05b75ee..6fa25db0 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 11.11 _ _ false + 1 1 \Sigma^+ 3 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 9b275331..02001a29 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false + 1 1 \Sigma^+ 3 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 8232a5d1..9652e48c 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false + 1 1 \Sigma^+ 3 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 a8058a74..5fe07c8a 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 \Sigma^+ 3 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 a6e93ea9..049908b1 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false + 1 1 \Sigma^+ 3 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 b25622dc..43afc94c 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false + 1 1 \Sigma^+ 3 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 c696dec5..2a8c9584 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.85 _ _ false + 1 1 \Sigma^+ 3 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 086cdad2..adc0a09f 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.91 _ _ false + 1 1 \Sigma^+ 3 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 0aab89c6..4b345c66 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.74 _ _ false + 1 1 \Sigma^+ 3 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 ec1b3154..5a0f4978 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false + 1 1 \Sigma^+ 3 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 a58e5920..846f45fb 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false + 1 1 \Sigma^+ 3 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 978719bc..b839c358 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.89 _ _ false + 1 1 \Sigma^+ 3 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 c8a36209..f3005437 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false + 1 1 \Sigma^+ 3 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 305001e0..9a581cbb 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false + 1 1 \Sigma^+ 3 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 25bb6fd6..d74bcea3 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 \Sigma^+ 3 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 3413c4ec..ecb2618c 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false + 1 1 \Sigma^+ 3 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 69ae8722..1f9abba8 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 11.02 _ _ false + 1 1 \Sigma^+ 3 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 0b709d98..92b50e3d 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false + 1 1 \Sigma^+ 3 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 6bd1482f..1794f0b7 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false + 1 1 \Sigma^+ 3 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 d524168e..2d7db6ab 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.93 _ _ false + 1 1 \Sigma^+ 3 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 85a5b258..b085a427 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false + 1 1 \Sigma^+ 3 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 9f71de0f..0fa6ab31 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false + 1 1 \Sigma^+ 3 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 66965f7f..40537939 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 \Sigma^+ 3 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 d7b300a4..6c6496f2 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false + 1 1 \Sigma^+ 3 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 07bb931e..0b364735 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false + 1 1 \Sigma^+ 3 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 df4e31dd..bdc5260e 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 11.22 _ _ false + 1 1 \Sigma^+ 3 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 7c43af76..20c289ac 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false + 1 1 \Sigma^+ 3 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 aafa602c..769f8949 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false + 1 1 \Sigma^+ 3 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 510aa5b9..5cf60bb3 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 11.14 _ _ false + 1 1 \Sigma^+ 3 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 f630795c..d895a074 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.95 91.5 0.003 false + 1 1 \Sigma^+ 3 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 1e47f340..002dbeea 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.80 91.5 0.003 false + 1 1 \Sigma^+ 3 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 4ad61df4..8a56f142 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 \Sigma^+ 3 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 97dd5fbe..639a9c94 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false + 1 1 \Sigma^+ 3 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 bebb3ea0..8ca12a60 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false + 1 1 \Sigma^+ 3 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 532a0451..fdf128cb 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 \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 + 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^+ 2 1 \Sigma^+ (\mathrm{R}) 10.78 _ _ false + 1 1 \Sigma^+ 3 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 89ff1e01..dabab35f 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 \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 + 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 ff8aeff6..d58a359c 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 \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 + 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 fae896a4..0cec3352 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 \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 + 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 dccac68a..a796d5be 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 \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 + 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 3e2a7d2f..9a95fee0 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 \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 + 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 24d171f4..292e7be0 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 \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 + 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 04ec1750..a0d167b7 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 \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 + 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 651d8704..9826a908 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 \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 + 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 a263a8da..4ec6fc74 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 \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 + 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 0c30f4e6..80a56b7c 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 \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 + 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 ab68fdc4..f6053786 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 \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 + 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 6ec71aab..35a1cd06 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 \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 + 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 efe1fc0c..f10fba5d 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 \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 + 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 d4a127a2..c348dc3c 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 \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 + 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 d530e861..512dc19d 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 \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 + 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 f857fc7b..49bf89bf 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 \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 + 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 f003cbe7..91f9318c 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 \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 + 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 0eca0d8e..02be0eea 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 \Sigma 1 1 \Sigma^- _ 6.02 _ _ false - 1 1 \Sigma 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 9f71325f..9981c7c7 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 \Sigma 1 1 \Sigma^- _ 5.91 _ _ false - 1 1 \Sigma 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 9e3bd2d0..bb1e289c 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 \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 + 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 30348e2b..190acf23 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 \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 + 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 5b10651e..a28b57fc 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 \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 + 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 0c519dcc..a0656a68 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 \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 + 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 7f264a2b..8936fe65 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 \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 + 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 9099f243..8f6d5624 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 \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 + 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 5710122f..33e9df88 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 \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 + 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 8832b03f..9136360e 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 \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 + 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 d1628d51..5581b9eb 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 \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 + 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 6b3938a6..56dc7aea 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 \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 + 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 a86cd021..25e82310 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 \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 + 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 5d8d0f06..6fcb2e60 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 \Sigma 1 1 \Sigma^- _ 4.77 _ _ false - 1 1 \Sigma 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/cyanogen_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat index 663e779a..8237ec00 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.95 _ _ false + 1 1 \Sigma_g^+ 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 486a4866..ca3e87b9 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 \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 + 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) 7.02 _ _ false + 1 1 \Sigma_g^+ 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 b22f20d1..3fca65f8 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.62 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.88 _ _ false + 1 1 \Sigma_g^+ 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 5904a7a9..c221ed9e 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.64 _ _ false + 1 1 \Sigma_g^+ 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 364061cd..fb9854fc 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.52 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.77 _ _ false + 1 1 \Sigma_g^+ 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 df26b39b..50cc1ab7 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.64 _ _ false + 1 1 \Sigma_g^+ 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 3e54f91c..0130943f 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.39 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.66 _ _ false + 1 1 \Sigma_g^+ 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 595803b1..515cecbc 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.64 _ _ false + 1 1 \Sigma_g^+ 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 e8392e0a..f1bbc0d9 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.65 _ _ false + 1 1 \Sigma_g^+ 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 70228fa2..0c58e7c0 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.65 _ _ false + 1 1 \Sigma_g^+ 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 fe3f29e9..2bfc1e3e 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.62 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.88 _ _ false + 1 1 \Sigma_g^+ 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 98260cb5..b911534b 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.64 _ _ false + 1 1 \Sigma_g^+ 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 2d8e3dc6..a9b15fbd 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.52 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.77 _ _ false + 1 1 \Sigma_g^+ 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 a547f249..e8b39958 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.38 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.64 _ _ false + 1 1 \Sigma_g^+ 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 f95a523f..8eabf27e 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false + 1 1 \Sigma_g^+ 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 388316da..fadc46dc 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 \Sigma_g^+ 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 9b0ecfe2..aae3be2b 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 \Sigma_g^+ 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 60a9a3d1..61f7f2d4 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.62 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.88 _ _ false + 1 1 \Sigma_g^+ 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 946d071a..0e7cb043 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 \Sigma 1 1 \Sigma_u^- _ 6.51 _ _ false - 1 1 \Sigma 1 1 \Delta_u _ 6.77 _ _ false + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.51 _ _ false + 1 1 \Sigma_g^+ 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 b8a7ad11..215b9f82 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.63 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.89 _ _ false + 1 1 \Sigma_g^+ 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 fe639b1f..1372d27c 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.52 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.78 _ _ false + 1 1 \Sigma_g^+ 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 cf7b770c..18afd51b 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.40 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.67 _ _ false + 1 1 \Sigma_g^+ 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 113b55bb..6e07219f 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.78 _ _ false + 1 1 \Sigma_g^+ 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 38ffe058..e2ae45a5 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 7.15 _ _ false + 1 1 \Sigma_g^+ 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 d9f81dcd..a12c006a 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.58 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.87 _ _ false + 1 1 \Sigma_g^+ 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 d96a0f67..a86df3b9 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.44 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.74 _ _ false + 1 1 \Sigma_g^+ 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 ad1bfa3c..289bb1ec 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false + 1 1 \Sigma_g^+ 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 d003cb72..ca0e990c 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 94.1 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 93.4 _ false + 1 1 \Sigma_g^+ 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 526488c4..b18c6453 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.38 94.1 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.64 93.4 _ false + 1 1 \Sigma_g^+ 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 fa33a1ce..f5773c0a 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 \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 + 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 5.63 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_u _ 5.99 _ _ false + 1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.13 _ _ 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 ee069e49..4aa847c3 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 \Sigma 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.39 _ _ false + 1 1 \Sigma_g^+ 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 901538e6..689144c0 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 \Sigma 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 \Sigma_g^+ 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 0ad3c877..964ddca8 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 \Sigma 2 1 \Sigma_u^- _ 5.27 _ _ false + 1 1 \Sigma_g^+ 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 ab55bb4e..a512608f 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 \Sigma 2 1 \Sigma_u^- _ 5.04 _ _ false + 1 1 \Sigma_g^+ 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 1e8f610b..d219997b 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 \Sigma 2 1 \Sigma_u^- _ 5.19 _ _ false + 1 1 \Sigma_g^+ 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 ead8fbd1..fa7c239a 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 \Sigma 2 1 \Sigma_u^- _ 5.05 _ _ false + 1 1 \Sigma_g^+ 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 276d3d50..894e66ab 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 \Sigma 2 1 \Sigma_u^- _ 5.06 _ _ false + 1 1 \Sigma_g^+ 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 3ce965ad..f6923bb2 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 \Sigma 2 1 \Sigma_u^- _ 5.05 _ _ false + 1 1 \Sigma_g^+ 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 0760d491..283a0605 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 \Sigma 2 1 \Sigma_u^- _ 5.05 _ _ false + 1 1 \Sigma_g^+ 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 bed8b74a..72c2ee9a 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 \Sigma 2 1 \Sigma_u^- _ 5.05 _ _ false + 1 1 \Sigma_g^+ 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 f008d192..37c9d1b6 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 \Sigma 2 1 \Sigma_u^- _ 5.27 _ _ false + 1 1 \Sigma_g^+ 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 3d8de4db..e4693c58 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 \Sigma 2 1 \Sigma_u^- _ 5.05 _ _ false + 1 1 \Sigma_g^+ 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 ba3e211b..294ce2fb 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 \Sigma 2 1 \Sigma_u^- _ 5.19 _ _ false + 1 1 \Sigma_g^+ 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 5c4ac529..94a69a51 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 \Sigma 2 1 \Sigma_u^- _ 5.05 _ _ false + 1 1 \Sigma_g^+ 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 54d6229a..37f990b1 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 \Sigma 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 \Sigma_g^+ 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 a1bf3891..57ebfc91 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 \Sigma 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 \Sigma_g^+ 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 0eaaea1a..fef14be0 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 \Sigma 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 \Sigma_g^+ 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 3c0b76a8..46e2791f 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 \Sigma 2 1 \Sigma_u^- _ 5.26 _ _ false + 1 1 \Sigma_g^+ 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 6cf5ebba..fbcef46b 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 \Sigma 2 1 \Sigma_u^- _ 5.18 _ _ false + 1 1 \Sigma_g^+ 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 1b0fd536..57037076 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 \Sigma 2 1 \Sigma_u^- _ 5.28 _ _ false + 1 1 \Sigma_g^+ 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 8a42d682..78bc1b26 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 \Sigma 2 1 \Sigma_u^- _ 5.20 _ _ false + 1 1 \Sigma_g^+ 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 5327a9ed..0b444271 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 \Sigma 2 1 \Sigma_u^- _ 5.07 _ _ false + 1 1 \Sigma_g^+ 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 5b43c9b9..b1559fd8 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 \Sigma 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 \Sigma_g^+ 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 c3264533..6a3f73b5 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 \Sigma 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 \Sigma_g^+ 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 f4184b7c..92189d12 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 \Sigma 2 1 \Sigma_u^- _ 5.31 _ _ false + 1 1 \Sigma_g^+ 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 ab9e2d3a..43cdadd4 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 \Sigma 2 1 \Sigma_u^- _ 5.26 _ _ false + 1 1 \Sigma_g^+ 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 d86dc99f..02da897d 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 \Sigma 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 \Sigma_g^+ 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 51622f24..8539b5d7 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 \Sigma 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.05 93.4 _ false + 1 1 \Sigma_g^+ 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 ca54e981..bf1b9649 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 \Sigma 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 93.4 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 93.4 _ false