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Fix initial state Tetrazine

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This commit is contained in:
Mickaël Véril 2020-06-24 15:25:19 +02:00
parent b9400bae11
commit 8bc9712110
22 changed files with 351 additions and 351 deletions
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32
static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat
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@ -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

32
static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat
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@ -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

38
static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat
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@ -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

38
static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat
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@ -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

38
static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat
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@ -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

38
static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat
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@ -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

38
static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat
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@ -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

38
static/data/abs/tetrazine_CC3_6-31+G(d).dat
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@ -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

38
static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat
View File

@ -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

38
static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat
View File

@ -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

16
static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -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

16
static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -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

34
static/data/abs/tetrazine_CCSDT_6-31+G(d).dat
View File

@ -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

34
static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat
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@ -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

14
static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat
View File

@ -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

32
static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat
View File

@ -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

32
static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat
View File

@ -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

38
static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat
View File

@ -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

28
static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -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

38
static/data/abs/tetrazine_TBE(FC)_aug-cc-pVTZ.dat
View File

@ -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

38
static/data/abs/tetrazine_TBE_CBS.dat
View File

@ -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

14
static/data/abs/tetrazine_exp.dat
View File

@ -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