From b9400bae1121a03a6dea2cf759fc067062779596 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 24 Jun 2020 15:17:18 +0200 Subject: [PATCH 1/2] Carbon monoxide Denis fix --- static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_monoxide_TBE_CBS.dat | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) 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 d895a074..d6993701 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 @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 93.1 0.084 false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 93.1 0.168 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^+ 2 1 \Pi (\mathrm{R}) 11.72 92.4 0.106 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 diff --git a/static/data/abs/carbon_monoxide_TBE_CBS.dat b/static/data/abs/carbon_monoxide_TBE_CBS.dat index 002dbeea..32a7bde1 100644 --- a/static/data/abs/carbon_monoxide_TBE_CBS.dat +++ b/static/data/abs/carbon_monoxide_TBE_CBS.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 93.1 0.084 false + 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 93.1 0.168 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^+ 2 1 \Pi (\mathrm{R}) 11.55 92.4 0.106 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 From 8bc9712110e5d1b17aec66d0da94c5cbbc4c6bb7 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 24 Jun 2020 15:25:19 +0200 Subject: [PATCH 2/2] Fix initial state Tetrazine --- .../data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat | 32 ++++++++-------- static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat | 32 ++++++++-------- .../data/abs/tetrazine_CC3(FC)_6-31+G(d).dat | 38 +++++++++---------- .../abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat | 38 +++++++++---------- .../abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat | 38 +++++++++---------- .../abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat | 38 +++++++++---------- .../abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat | 38 +++++++++---------- static/data/abs/tetrazine_CC3_6-31+G(d).dat | 38 +++++++++---------- static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat | 38 +++++++++---------- static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat | 38 +++++++++---------- .../abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat | 16 ++++---- .../abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat | 16 ++++---- static/data/abs/tetrazine_CCSDT_6-31+G(d).dat | 34 ++++++++--------- .../data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat | 34 ++++++++--------- .../data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat | 14 +++---- .../data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat | 32 ++++++++-------- .../data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat | 32 ++++++++-------- .../data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat | 38 +++++++++---------- .../abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat | 28 +++++++------- .../abs/tetrazine_TBE(FC)_aug-cc-pVTZ.dat | 38 +++++++++---------- static/data/abs/tetrazine_TBE_CBS.dat | 38 +++++++++---------- static/data/abs/tetrazine_exp.dat | 14 +++---- 22 files changed, 351 insertions(+), 351 deletions(-) diff --git a/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat index 4264173f..acdd4602 100644 --- a/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat @@ -8,19 +8,19 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.58 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.68 _ _ false - 1 1 A_1 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.21 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.97 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.35 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false - 1 1 A_1 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.97 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false diff --git a/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat index 61c749ce..2d44d275 100644 --- a/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat @@ -8,19 +8,19 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.38 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.02 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.18 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.95 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 _ _ false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.31 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.13 _ _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.38 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.95 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false diff --git a/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat index d2b6e891..2ba825a6 100644 --- a/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.53 _ _ false - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 3.75 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 5.01 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_1 2 1 A_u (n \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.64 _ _ true - 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.87 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 3.48 _ _ false - 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.65 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 2 3 A_u (n \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.53 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.64 _ _ true + 1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.87 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat index a1f2723b..5910905a 100644 --- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 3.69 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.27 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 2 1 A_u (n \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true - 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.17 _ _ false - 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 2 3 A_u (n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.33 _ _ true - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.69 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true + 1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.33 _ _ true + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat index a6db3198..df37d83f 100644 --- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.45 _ _ false - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 3.68 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.19 _ _ true - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.90 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.22 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_1 2 1 A_u (n \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.60 _ _ true - 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.92 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 3.45 _ _ false - 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.21 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 2 3 A_u (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.34 _ _ true - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.45 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.19 _ _ true + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.60 _ _ true + 1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.34 _ _ true + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat index add467a8..5a6d857d 100644 --- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.46 _ _ false - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 3.67 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ true - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_1 2 1 A_u (n \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true - 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.92 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.85 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 2 3 A_u (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.46 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ true + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true + 1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.85 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.42 _ _ false diff --git a/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat index 5304a6c4..38e29546 100644 --- a/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.45 _ _ false - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 3.67 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.17 _ _ true - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 2 1 A_u (n \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.58 _ _ true - 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.10 _ _ false - 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.91 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.85 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_1 2 3 A_u (n \rightarrow \pi^\star) 5.10 _ _ false - 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.32 _ _ true - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.45 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.17 _ _ true + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.58 _ _ true + 1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 6.91 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.85 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.32 _ _ true + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.42 _ _ false diff --git a/static/data/abs/tetrazine_CC3_6-31+G(d).dat b/static/data/abs/tetrazine_CC3_6-31+G(d).dat index 0bbf3267..33090d67 100644 --- a/static/data/abs/tetrazine_CC3_6-31+G(d).dat +++ b/static/data/abs/tetrazine_CC3_6-31+G(d).dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.53 _ _ false - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 3.75 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 5.01 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_1 2 1 A_u (n \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.64 _ _ true - 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.24 _ _ false - 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.87 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 3.48 _ _ false - 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.65 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 2 3 A_u (n \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.53 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.64 _ _ true + 1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.87 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat index 97d94770..db4afeac 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 3.69 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.27 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 2 1 A_u (n \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true - 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.17 _ _ false - 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 3.43 _ _ false - 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 2 3 A_u (n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.33 _ _ true - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.69 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true + 1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.33 _ _ true + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat index 74fb69fb..94ea930c 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.46 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.67 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ true - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_1 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true - 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.92 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.46 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ true + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false diff --git a/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat index 460d4624..0b92d7ae 100644 --- a/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.54 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.77 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.63 _ _ false - 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.34 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.04 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.54 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.04 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat index 73da4784..11bf65fd 100644 --- a/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.52 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.77 _ _ true - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.03 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.05 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.52 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.77 _ _ true + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.05 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat b/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat index b3ffe9c0..c0385b98 100644 --- a/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.54 _ _ false - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 3.75 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ true - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 5.02 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 2 1 A_u (n \rightarrow \pi^\star) 5.61 _ _ false - 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.88 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 3.49 _ _ false - 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.49 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 2 3 A_u (n \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.54 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ true + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.88 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.50 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat index 5cf8a9ec..e4ab4eae 100644 --- a/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.50 _ _ false - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 3.70 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ true - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.25 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 2 1 A_u (n \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.16 _ _ false - 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.49 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 2 3 A_u (n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.50 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ true + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.25 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.16 _ _ false + 1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat index dc7e071d..0536f7d7 100644 --- a/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.47 _ _ false - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 3.69 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 5.96 _ _ true - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 2 1 A_u (n \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.47 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.69 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 5.96 _ _ true + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.53 _ _ false diff --git a/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat index 7393ad62..e0b862f7 100644 --- a/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat @@ -8,19 +8,19 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.64 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.77 _ _ false - 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.66 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.32 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.66 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.27 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.64 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.32 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat index debc7fa1..d458c428 100644 --- a/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat @@ -8,19 +8,19 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.67 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.93 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.58 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.40 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.08 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.13 _ _ false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.87 _ _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.74 _ _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.67 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.13 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 _ _ false diff --git a/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat index 1f52ab00..f16ce879 100644 --- a/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.35 _ _ false - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 3.58 _ _ false - 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 4.61 _ _ true - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.95 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.63 _ _ false - 1 1 A_1 2 1 A_u (n \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 6.15 _ _ true - 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.76 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.73 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.24 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.70 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.27 _ _ false - 1 1 A_1 2 3 A_u (n \rightarrow \pi^\star) 5.13 _ _ false - 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.51 _ _ true - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.35 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 4.61 _ _ true + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 6.15 _ _ true + 1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.73 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.70 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.51 _ _ true + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.56 _ _ false diff --git a/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat index 97779d6c..7db88bfd 100644 --- a/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.36 _ _ false - 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.90 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.70 _ _ false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.36 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.70 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/static/data/abs/tetrazine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_TBE(FC)_aug-cc-pVTZ.dat index 863618be..a0eb928f 100644 --- a/static/data/abs/tetrazine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_TBE(FC)_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.47 89.8 0.006 false - 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.69 87.9 _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 4.61 0.7 _ true - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 83.1 _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 85.4 0.055 false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.45 81.7 _ false - 1 1 A_1 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.53 87.7 _ false - 1 1 A_1 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.15 0.7 _ true - 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.12 80.2 _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.91 85.1 _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 97.1 _ false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.45 96.3 _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 97.0 _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.49 98.5 _ true - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 97.5 _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 96.4 _ false - 1 1 A_1 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.11 96.6 _ false - 1 1 A_1 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 5.51 5.7 _ true - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 96.6 _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.47 89.8 0.006 false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.69 87.9 _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 4.61 0.7 _ true + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 83.1 _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 85.4 0.055 false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.45 81.7 _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.53 87.7 _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.15 0.7 _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.12 80.2 _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.91 85.1 _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 97.1 _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.45 96.3 _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 97.0 _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.49 98.5 _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 97.5 _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 96.4 _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.11 96.6 _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 5.51 5.7 _ true + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 96.6 _ false diff --git a/static/data/abs/tetrazine_TBE_CBS.dat b/static/data/abs/tetrazine_TBE_CBS.dat index ab3b9505..36252179 100644 --- a/static/data/abs/tetrazine_TBE_CBS.dat +++ b/static/data/abs/tetrazine_TBE_CBS.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.46 89.8 0.006 false - 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.70 87.9 _ false - 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 4.59 0.7 _ true - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.92 83.1 _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 85.4 0.055 false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.45 81.7 _ false - 1 1 A_1 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.53 87.7 _ false - 1 1 A_1 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.13 0.7 _ true - 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.12 80.2 _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.91 85.1 _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.86 97.1 _ false - 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.46 96.3 _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.21 97.0 _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.49 98.5 _ true - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 97.5 _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 96.4 _ false - 1 1 A_1 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.11 96.6 _ false - 1 1 A_1 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 5.50 5.7 _ true - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 96.6 _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.46 89.8 0.006 false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.70 87.9 _ false + 1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 4.59 0.7 _ true + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.92 83.1 _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 85.4 0.055 false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.45 81.7 _ false + 1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.53 87.7 _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.13 0.7 _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.12 80.2 _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.91 85.1 _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.86 97.1 _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.46 96.3 _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.21 97.0 _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.49 98.5 _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 97.5 _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 96.4 _ false + 1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.11 96.6 _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 5.50 5.7 _ true + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 96.6 _ false diff --git a/static/data/abs/tetrazine_exp.dat b/static/data/abs/tetrazine_exp.dat index 90f42fa7..750676a6 100644 --- a/static/data/abs/tetrazine_exp.dat +++ b/static/data/abs/tetrazine_exp.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.35 _ _ false - 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 3.6 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_1 2 1 A_u (n \rightarrow \pi^\star) 5.5 _ _ false - 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.92 _ _ true - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.7 _ _ false - 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.35 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.6 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.5 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.92 _ _ true + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.7 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.90 _ _ false