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Fix benzene

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This commit is contained in:
Mickaël Véril 2020-06-20 12:06:07 +02:00
parent 11ba719417
commit acb110ba23
21 changed files with 152 additions and 152 deletions
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16
static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat
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@ -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_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false
1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false
1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false
1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false
1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false
1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false

16
static/data/abs/benzene_CC2_aug-cc-pVTZ.dat
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@ -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_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.48 _ _ false
1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false
1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false
1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false
1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.48 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false

16
static/data/abs/benzene_CC3(FC)_6-31+G(d).dat
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@ -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_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.24 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.34 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.95 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false
1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.24 _ _ false
1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.34 _ _ false
1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false
1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.95 _ _ false
1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false

16
static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat
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@ -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_{2u} (\pi \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false
1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false
1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false

16
static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat
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@ -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_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.43 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.54 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.10 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.16 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.87 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false
1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.43 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.54 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.10 _ _ false
1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.16 _ _ false
1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.87 _ _ false
1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false

16
static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat
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@ -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_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.44 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false
1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.44 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false
1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false
1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false
1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false

16
static/data/abs/benzene_CC3_6-31+G(d).dat
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@ -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_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.24 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.34 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.95 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false
1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.24 _ _ false
1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.34 _ _ false
1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false
1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.95 _ _ false
1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false

16
static/data/abs/benzene_CC3_aug-cc-pVDZ.dat
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@ -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_{2u} (\pi \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false
1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false
1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false

16
static/data/abs/benzene_CC3_aug-cc-pVTZ.dat
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@ -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_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false
1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false
1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false
1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.18 _ _ false
1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 _ _ false
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.18 _ _ false
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false

10
static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat
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@ -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_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false
1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false
1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.10 _ _ false
1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.10 _ _ false
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false

10
static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat
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@ -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_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false
1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false
1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false
1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.16 _ _ false
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.16 _ _ false

16
static/data/abs/benzene_CCSDT_6-31+G(d).dat
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@ -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_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.69 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.76 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.25 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.35 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.16 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.94 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false
1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.69 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.76 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.25 _ _ false
1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.35 _ _ false
1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.16 _ _ false
1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.94 _ _ false
1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false

16
static/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat
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@ -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_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.17 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false
1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false
1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.17 _ _ false
1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false

10
static/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat
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@ -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_{2u} (\pi \rightarrow \pi^\star) 5.06 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.45 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false
1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.06 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.45 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false
1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false

16
static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat
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@ -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_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false
1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.58 _ _ false
1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false
1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.20 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.00 _ _ false
1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.58 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.20 _ _ false
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.00 _ _ false
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false

16
static/data/abs/benzene_CIS(D)_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_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 _ _ false
1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.57 _ _ false
1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false
1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.14 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 _ _ false
1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false
1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.57 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.14 _ _ false
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 _ _ false
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false

16
static/data/abs/benzene_NEVPT2_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_{2u} (\pi \rightarrow \pi^\star) 5.32 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.43 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.40 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.45 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.92 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.51 _ _ false
1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.32 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.43 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.40 _ _ false
1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.45 _ _ false
1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.92 _ _ false
1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.51 _ _ false

12
static/data/abs/benzene_STEOM-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_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false
1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.65 _ _ false
1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false
1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.65 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false

16
static/data/abs/benzene_TBE(FC)_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_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 86.3 _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 92.9 _ false
1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 92.8 _ false
1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 93.4 0.066 false
1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 92.8 _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 98.6 _ false
1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 97.1 _ false
1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 98.1 _ false
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 86.3 _ false
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 92.9 _ false
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 92.8 _ false
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 93.4 0.066 false
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 92.8 _ false
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 98.6 _ false
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 97.1 _ false
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 98.1 _ false

16
static/data/abs/benzene_TBE_CBS.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_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 86.3 _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 92.9 _ false
1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 92.8 _ false
1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.10 93.4 0.066 false
1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.16 92.8 _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.17 98.6 _ false
1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 97.1 _ false
1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 98.1 _ false
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 86.3 _ false
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 92.9 _ false
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 92.8 _ false
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.10 93.4 0.066 false
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.16 92.8 _ false
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.17 98.6 _ false
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 97.1 _ false
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 98.1 _ false

6
static/data/abs/benzene_exp.dat
View File

@ -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 3 B_{1u} (\pi \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.60 _ _ false
1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.60 _ _ false