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Add ADC(2.5) for QUEST#3 addon

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This commit is contained in:
Mickaël Véril 2020-09-15 15:27:25 +02:00
parent 736221223c
commit 537d627fbf
29 changed files with 516 additions and 0 deletions
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17
static/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Acetone
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.39 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.36 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.38 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.50 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.06 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false

16
static/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Acrolein
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.72 _ _ false
1 1 A^\prime 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 _ _ false
1 1 A^\prime 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.96 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.39 _ _ false
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.85 _ _ false
1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.08 _ _ false

18
static/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Benzene
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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_{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) 6.35 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.45 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 6.99 _ _ 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) 4.16 _ _ false
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false

19
static/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Butadiene
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false
1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false
1 1 A_g 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false
1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.54 _ _ false
1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.67 _ _ false
1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.47 _ _ false
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.27 _ _ false
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.16 _ _ false

21
static/data/abs/carbon_monoxyde_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Carbon monoxyde
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.46 _ _ false
1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 _ _ false
1 1 \Sigma^+ 1 1 \Sigma^+ (\mathrm{R}) 11.05 _ _ false
1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.58 _ _ false
1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.79 _ _ false
1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.21 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.38 _ _ false
1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.18 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 _ _ false
1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.56 _ _ false

14
static/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Cyanoacetylene
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.68 _ _ false
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.44 _ _ false
1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.13 _ _ false

14
static/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Cyanoformaldehyde
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.95 _ _ false

11
static/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Cyanogen
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false

19
static/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Cyclopentadiene
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.32 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.23 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.62 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.23 _ _ false

20
static/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Cyclopropenethione
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.59 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.29 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.89 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.26 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.04 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false

21
static/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Cyclopropenone
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.54 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.21 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.58 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.88 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.88 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.13 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false

14
static/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Diacetylene
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.47 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.08 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false

20
static/data/abs/furan_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Furan
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.04 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.75 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.19 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.41 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.98 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.53 _ _ false

18
static/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Glyoxal
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false
1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.25 _ _ false
1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.65 _ _ false
1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.40 _ _ false
1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false

17
static/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Imidazole
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.68 _ _ false
1 1 A^\prime 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.45 _ _ false
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.70 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.64 _ _ false
1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.71 _ _ false
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false

13
static/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Isobutene
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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_1 (\mathrm{R}; \pi \rightarrow 3s) 6.38 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.89 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.46 _ _ false

15
static/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Methylenecyclopropene
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.32 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.83 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.65 _ _ false

14
static/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Propynal
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.79 _ _ false
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false

22
static/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Pyrazine
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ 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) 5.17 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.77 _ _ false
1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.63 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.83 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.22 _ _ false
1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.57 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.00 _ _ false

19
static/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Pyridazine
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.43 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.78 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.18 _ _ false
1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.48 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.16 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false

24
static/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Pyridine
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.48 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.52 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.74 _ _ false
1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false
1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.38 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.29 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.45 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.43 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.17 _ _ false

20
static/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Pyrimidine
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.00 _ _ false
1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.68 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.08 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false

20
static/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Pyrrole
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.22 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.92 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.97 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.23 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.38 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.48 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.19 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.87 _ _ false

12
static/data/abs/streptocyanine_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Streptocyanine
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ false

25
static/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Tetrazine
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.00 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.54 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.36 _ _ false
1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.78 _ _ false
1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.79 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.16 _ _ false
1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.41 _ _ false
1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.01 _ _ false
1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.12 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false

17
static/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Thioacetone
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 4s) 5.56 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 4p) 6.48 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 4p) 6.56 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.23 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.34 _ _ false

21
static/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Thiophene
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.13 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.24 _ _ false
1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.26 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.96 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.04 _ _ false

12
static/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Thiopropynal
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.97 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.69 _ _ false

23
static/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Triazine
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jpclett.9b03652
# 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^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.80 _ _ false
1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 _ _ false
1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.98 _ _ false
1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.29 _ _ false
1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.77 _ _ false
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.50 _ _ false
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.56 _ _ false
1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false
1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.57 _ _ false
1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.45 _ _ false