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Fix ethylene and pyrazine

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This commit is contained in:
Mickaël Véril 2020-06-20 13:33:39 +02:00
parent acb110ba23
commit 316ff217c2
53 changed files with 512 additions and 512 deletions
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12
static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat
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@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false

12
static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat
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@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.17 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.84 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.05 _ _ false
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.80 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.17 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.84 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.05 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.80 _ _ false

12
static/data/abs/ethylene_CC2_aug-cc-pVTZ.dat
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@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.29 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.19 _ _ false
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.91 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.29 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.19 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.91 _ _ false

12
static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat
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@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.97 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.17 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false
1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false
1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 7.97 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.17 _ _ false
1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false

12
static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat
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@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.38 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.04 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.27 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false
1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.38 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false
1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.04 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false
1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.27 _ _ false
1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false

12
static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat
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@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.35 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.03 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.24 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.98 _ _ false
1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.35 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false
1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.03 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.24 _ _ false
1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.98 _ _ false

12
static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.37 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.03 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.26 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false
1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.37 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false
1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.03 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false
1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.26 _ _ false
1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false

12
static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat
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@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.01 _ _ false
1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false
1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false
1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 8.01 _ _ false

12
static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat
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@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.28 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false
1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false
1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.28 _ _ false
1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false

12
static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat
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@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false
1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false
1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false
1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false

12
static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat
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@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.38 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.04 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.28 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false
1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.38 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false
1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.04 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.28 _ _ false
1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false

12
static/data/abs/ethylene_CC3_6-31+G(d).dat
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@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.72 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.14 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.29 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.49 _ _ false
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.20 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.72 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.14 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.29 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false
1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.49 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.20 _ _ false

12
static/data/abs/ethylene_CC3_aug-cc-pVDZ.dat
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@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.97 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.17 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false
1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false
1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 7.97 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.17 _ _ false
1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false

12
static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat
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@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.24 _ _ false
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.24 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 _ _ false

6
static/data/abs/ethylene_CCSDR(3)_aug-cc-pVTZ.dat
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@ -8,6 +8,6 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.89 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.02 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.89 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.02 _ _ false

6
static/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat
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@ -8,6 +8,6 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.36 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.36 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false

12
static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat
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@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.72 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.14 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.29 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.51 _ _ false
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.72 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.14 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.29 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.51 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false

12
static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat
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@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.30 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.18 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.94 _ _ false
1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.30 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false
1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false
1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.18 _ _ false
1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.94 _ _ false

12
static/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat
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@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.38 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.38 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false

12
static/data/abs/ethylene_CCSDT_6-31+G(d).dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.73 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.30 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.51 _ _ false
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.73 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.30 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.51 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false

12
static/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.98 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.18 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.94 _ _ false
1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false
1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 7.98 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false
1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.18 _ _ false
1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.94 _ _ false

12
static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.37 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.04 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.37 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.04 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false

12
static/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.42 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.02 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.08 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.29 _ _ false
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.42 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.02 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.08 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false
1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.29 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false

12
static/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.95 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.01 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.26 _ _ false
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.97 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.95 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.01 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false
1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.26 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.97 _ _ false

12
static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false

10
static/data/abs/ethylene_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.42 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.10 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.31 _ _ false
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.08 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.42 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.10 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.31 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.08 _ _ false

12
static/data/abs/ethylene_TBE(FC)_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.40 95.1 0.078 false
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 95.8 0.346 false
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.07 95.3 _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 99.1 _ false
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 98.5 _ false
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 98.4 _ false
1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.40 95.1 0.078 false
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 95.8 0.346 false
1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.07 95.3 _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 99.1 _ false
1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 98.5 _ false
1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 98.4 _ false

12
static/data/abs/ethylene_TBE_CBS.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.44 95.1 0.078 false
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.89 95.8 0.346 false
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.09 95.3 _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 99.1 _ false
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.28 98.5 _ false
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.00 98.4 _ false
1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.44 95.1 0.078 false
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.89 95.8 0.346 false
1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.09 95.3 _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 99.1 _ false
1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.28 98.5 _ false
1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.00 98.4 _ false

12
static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.31 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.55 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.16 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false
1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.31 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false
1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.55 _ _ false
1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.16 _ _ false
1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false

12
static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.40 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) $^f$ _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.07 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) $^f$ _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) $^f$ _ _ false
1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.40 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) $^f$ _ _ false
1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.07 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false
1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) $^f$ _ _ false
1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) $^f$ _ _ false

12
static/data/abs/ethylene_exp.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.11 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.60 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.80 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 6.98 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.79 _ _ false
1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.11 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.60 _ _ false
1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 7.80 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 6.98 _ _ false
1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.79 _ _ false

24
static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat
View File

@ -8,15 +8,15 @@
# Initial state Final state Transition Energies (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) 4.17 _ _ false
1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.87 _ _ false
1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.30 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false
1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.27 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.57 _ _ false
1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.17 _ _ false
1 1 A_g 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.87 _ _ false
1 1 A_g 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.30 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.27 _ _ false
1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.57 _ _ false
1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_g 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false

34
static/data/abs/pyrazine_CC2_aug-cc-pVTZ.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} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false
1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false
1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false
1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false
1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 6.74 _ _ false
1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.03 _ _ false
1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.87 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.60 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false
1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.57 _ _ false
1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false
1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false
1 1 A_g 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_g 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 6.74 _ _ false
1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.03 _ _ false
1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.87 _ _ false
1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.60 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false
1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.57 _ _ false
1 1 A_g 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false
1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false

34
static/data/abs/pyrazine_CC3(FC)_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) 4.28 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.74 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.10 _ _ false
1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false
1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false
1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.56 _ _ false
1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.19 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.56 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 5.05 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.18 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.38 _ _ false
1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_g 1 1 A_{u} (n \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false
1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_g 1 1 A_{g} (n \rightarrow 3s) 6.74 _ _ false
1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.10 _ _ false
1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false
1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false
1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.56 _ _ false
1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.19 _ _ false
1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.56 _ _ false
1 1 A_g 1 3 A_{u} (n \rightarrow \pi^\star) 5.05 _ _ false
1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.18 _ _ false
1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.38 _ _ false

34
static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.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) 4.19 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.07 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.78 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.54 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.92 _ _ false
1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false
1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.14 _ _ false
1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.38 _ _ false
1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.99 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.46 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.32 _ _ false
1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_g 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.07 _ _ false
1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.78 _ _ false
1 1 A_g 1 1 A_{g} (n \rightarrow 3s) 6.54 _ _ false
1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.92 _ _ false
1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false
1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.14 _ _ false
1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.38 _ _ false
1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.99 _ _ false
1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.46 _ _ false
1 1 A_g 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.32 _ _ false

34
static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.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) 4.14 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.70 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false
1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.23 _ _ false
1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.29 _ _ false
1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.48 _ _ false
1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.94 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.29 _ _ false
1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.14 _ _ false
1 1 A_g 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false
1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false
1 1 A_g 1 1 A_{g} (n \rightarrow 3s) 6.70 _ _ false
1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false
1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.23 _ _ false
1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.29 _ _ false
1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.48 _ _ false
1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false
1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_g 1 3 A_{u} (n \rightarrow \pi^\star) 4.94 _ _ false
1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false
1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.29 _ _ false

34
static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.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) 4.14 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.97 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.03 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.66 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.20 _ _ false
1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false
1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.45 _ _ false
1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.29 _ _ false
1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.14 _ _ false
1 1 A_g 1 1 A_{u} (n \rightarrow \pi^\star) 4.97 _ _ false
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.03 _ _ false
1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false
1 1 A_g 1 1 A_{g} (n \rightarrow 3s) 6.66 _ _ false
1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.20 _ _ false
1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false
1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.45 _ _ false
1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false
1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_g 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.29 _ _ false

28
static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.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} (n \rightarrow \pi^\star) 4.13 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.97 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.71 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false
1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.30 _ _ false
1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.49 _ _ false
1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.07 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.28 _ _ false
1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.13 _ _ false
1 1 A_g 1 1 A_{u} (n \rightarrow \pi^\star) 4.97 _ _ false
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false
1 1 A_g 1 1 A_{g} (n \rightarrow 3s) 6.71 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false
1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.30 _ _ false
1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.49 _ _ false
1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false
1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_g 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.07 _ _ false
1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.28 _ _ false

34
static/data/abs/pyrazine_CC3_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) 4.28 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.74 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.10 _ _ false
1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false
1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false
1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.56 _ _ false
1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.19 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.56 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 5.05 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.18 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.38 _ _ false
1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_g 1 1 A_{u} (n \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false
1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_g 1 1 A_{g} (n \rightarrow 3s) 6.74 _ _ false
1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.10 _ _ false
1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false
1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false
1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.56 _ _ false
1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.19 _ _ false
1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.56 _ _ false
1 1 A_g 1 3 A_{u} (n \rightarrow \pi^\star) 5.05 _ _ false
1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.18 _ _ false
1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.38 _ _ false

34
static/data/abs/pyrazine_CC3_aug-cc-pVDZ.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) 4.19 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.07 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.78 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.54 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.92 _ _ false
1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false
1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.14 _ _ false
1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.38 _ _ false
1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.99 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.46 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.32 _ _ false
1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_g 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.07 _ _ false
1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.78 _ _ false
1 1 A_g 1 1 A_{g} (n \rightarrow 3s) 6.54 _ _ false
1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.92 _ _ false
1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false
1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.14 _ _ false
1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.38 _ _ false
1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.99 _ _ false
1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.46 _ _ false
1 1 A_g 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.32 _ _ false

34
static/data/abs/pyrazine_CC3_aug-cc-pVTZ.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} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false
1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false
1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false
1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false
1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.66 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.20 _ _ false
1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.25 _ _ false
1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false
1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.94 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false
1 1 A_g 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false
1 1 A_g 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.66 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.20 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.25 _ _ false
1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false
1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.94 _ _ false
1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_g 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false

22
static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -8,14 +8,14 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.21 _ _ false
1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false
1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false
1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false
1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.71 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.85 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.90 _ _ false
1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.22 _ _ false
1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.31 _ _ false
1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.50 _ _ false
1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.21 _ _ false
1 1 A_g 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false
1 1 A_g 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.71 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.85 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.90 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.22 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.31 _ _ false
1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.50 _ _ false
1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 _ _ false

22
static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -8,14 +8,14 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 _ _ false
1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.06 _ _ false
1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false
1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.80 _ _ false
1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.74 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.87 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false
1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false
1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.35 _ _ false
1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false
1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.02 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 _ _ false
1 1 A_g 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.06 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.80 _ _ false
1 1 A_g 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.74 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.87 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.35 _ _ false
1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false
1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.02 _ _ false

34
static/data/abs/pyrazine_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) 4.28 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.85 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.73 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.11 _ _ false
1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.37 _ _ false
1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false
1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.55 _ _ false
1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.23 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.55 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 5.05 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.37 _ _ false
1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_g 1 1 A_{u} (n \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.85 _ _ false
1 1 A_g 1 1 A_{g} (n \rightarrow 3s) 6.73 _ _ false
1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.11 _ _ false
1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.37 _ _ false
1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false
1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.55 _ _ false
1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.23 _ _ false
1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.55 _ _ false
1 1 A_g 1 3 A_{u} (n \rightarrow \pi^\star) 5.05 _ _ false
1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.37 _ _ false

34
static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.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) 4.19 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.05 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.77 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.53 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.93 _ _ false
1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.14 _ _ false
1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.13 _ _ false
1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.37 _ _ false
1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.03 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.45 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.31 _ _ false
1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_g 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.05 _ _ false
1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.77 _ _ false
1 1 A_g 1 1 A_{g} (n \rightarrow 3s) 6.53 _ _ false
1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.93 _ _ false
1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.14 _ _ false
1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.13 _ _ false
1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.37 _ _ false
1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.03 _ _ false
1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.45 _ _ false
1 1 A_g 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.31 _ _ false

16
static/data/abs/pyrazine_CCSDT_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} (n \rightarrow \pi^\star) 4.15 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.65 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.74 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.88 _ _ false
1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.21 _ _ false
1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.15 _ _ false
1 1 A_g 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false
1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false
1 1 A_g 1 1 A_{g} (n \rightarrow 3s) 6.65 _ _ false
1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.74 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.88 _ _ false
1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.21 _ _ false

34
static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.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} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false
1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 _ _ false
1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.00 _ _ false
1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.83 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.14 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false
1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.26 _ _ false
1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.44 _ _ false
1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.60 _ _ false
1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.20 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.70 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false
1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_g 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.00 _ _ false
1 1 A_g 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.83 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.14 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.26 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.44 _ _ false
1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.60 _ _ false
1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.20 _ _ false
1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.70 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_g 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false
1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false

34
static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.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} (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false
1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ 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) 6.22 _ _ false
1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.31 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.13 _ _ false
1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.31 _ _ false
1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.30 _ _ false
1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.19 _ _ false
1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.85 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false
1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.67 _ _ false
1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.41 _ _ false
1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false
1 1 A_g 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ 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) 6.22 _ _ false
1 1 A_g 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.31 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.13 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.31 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.30 _ _ false
1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.19 _ _ false
1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.85 _ _ false
1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false
1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.67 _ _ false
1 1 A_g 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.41 _ _ false
1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false

34
static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.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) 4.17 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.77 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.32 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.88 _ _ false
1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.70 _ _ false
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.81 _ _ false
1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.33 _ _ false
1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false
1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.42 _ _ false
1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.25 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.56 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.57 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.42 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.35 _ _ false
1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.17 _ _ false
1 1 A_g 1 1 A_{u} (n \rightarrow \pi^\star) 4.77 _ _ false
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.32 _ _ false
1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.88 _ _ false
1 1 A_g 1 1 A_{g} (n \rightarrow 3s) 6.70 _ _ false
1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.81 _ _ false
1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.33 _ _ false
1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false
1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.42 _ _ false
1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.25 _ _ false
1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.56 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.57 _ _ false
1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.42 _ _ false
1 1 A_g 1 3 A_{u} (n \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.35 _ _ false

26
static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -8,16 +8,16 @@
# Initial state Final state Transition Energies (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) 4.10 _ _ false
1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false
1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false
1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false
1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.33 _ _ false
1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.49 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.93 _ _ false
1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false
1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.10 _ _ false
1 1 A_g 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false
1 1 A_g 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.33 _ _ false
1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.49 _ _ false
1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.93 _ _ false
1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_g 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false
1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ false

34
static/data/abs/pyrazine_TBE(FC)_aug-cc-pVTZ.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} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 90.1 0.006 false
1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.98 88.6 _ false
1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 86.9 0.078 false
1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 85.6 _ false
1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.65 91.1 _ false
1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 84.2 _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 92.8 0.063 false
1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 93.8 _ false
1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.24 90.8 0.037 false
1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.44 91.4 0.128 false
1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 90.5 0.285 true
1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 97.3 _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 98.5 _ false
1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.39 97.6 _ false
1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 96.1 _ false
1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 97.0 _ false
1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 97.0 _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 90.1 0.006 false
1 1 A_g 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.98 88.6 _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 86.9 0.078 false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 85.6 _ false
1 1 A_g 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.65 91.1 _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 84.2 _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 92.8 0.063 false
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 93.8 _ false
1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.24 90.8 0.037 false
1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.44 91.4 0.128 false
1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 90.5 0.285 true
1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 97.3 _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 98.5 _ false
1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.39 97.6 _ false
1 1 A_g 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 96.1 _ false
1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 97.0 _ false
1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 97.0 _ false

34
static/data/abs/pyrazine_TBE_CBS.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} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 90.1 0.006 false
1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 88.6 _ false
1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 86.9 0.078 false
1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 85.6 _ false
1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.69 91.1 _ false
1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 84.2 _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 92.8 0.063 false
1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.24 93.8 _ false
1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.28 90.8 0.037 false
1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.47 91.4 0.128 false
1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.97 90.5 0.285 true
1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 97.3 _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.36 98.5 _ false
1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.39 97.6 _ false
1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.94 96.1 _ false
1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.09 97.0 _ false
1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 97.0 _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 90.1 0.006 false
1 1 A_g 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 88.6 _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 86.9 0.078 false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 85.6 _ false
1 1 A_g 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.69 91.1 _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 84.2 _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 92.8 0.063 false
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.24 93.8 _ false
1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.28 90.8 0.037 false
1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.47 91.4 0.128 false
1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.97 90.5 0.285 true
1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 97.3 _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.36 98.5 _ false
1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.39 97.6 _ false
1 1 A_g 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.94 96.1 _ false
1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.09 97.0 _ false
1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 97.0 _ false

18
static/data/abs/pyrazine_exp.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 3.93 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.8 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.19 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.5 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.33 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.04 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.4 _ _ true
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.2 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 4.49 _ _ false
1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 3.93 _ _ false
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.8 _ _ false
1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.19 _ _ false
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.5 _ _ false
1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.33 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.04 _ _ false
1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.4 _ _ true
1 1 A_g 1 3 A_{u} (n \rightarrow \pi^\star) 4.2 _ _ false
1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 4.49 _ _ false