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Add ADC(2.5) files

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This commit is contained in:
Mickaël Véril 2020-09-14 11:30:57 +02:00
parent 34b5a57f9e
commit 93a38ff9ce
18 changed files with 282 additions and 0 deletions
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12
static/data/abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Acetaldehyde
# Comment :
# code : MRCC
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.8b00406
# 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) 4.27 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.86 _ _ false

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static/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code : MRCC
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.8b00406
# 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) 6.98 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.31 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.99 _ _ false

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static/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Ammonia
# Comment :
# code : MRCC
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.8b00406
# 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};n \rightarrow 3s) 6.52 _ _ false
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.21 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.84 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.23 _ _ false

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static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Carbon monoxide
# Comment :
# code : MRCC
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.8b00406
# 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^+ 2 1 \Sigma^+ (\mathrm{R}) 11.05 _ _ false
1 1 \Sigma^+ 3 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

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static/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Cyclopropene
# Comment :
# code : MRCC
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.8b00406
# 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};\sigma \rightarrow \pi^\star) 6.65 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.36 _ _ false

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static/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Diazomethane
# Comment :
# code : MRCC
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.8b00406
# 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};\pi \rightarrow \pi^\star) 3.04 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.43 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.72 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.29 _ _ false
1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.72 _ _ false

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static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Dinitrogen
# Comment :
# code : MRCC
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.8b00406
# 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 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.79 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.08 _ _ false
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.70 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.98 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.80 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.69 _ _ false

16
static/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Ethylene
# Comment :
# code : MRCC
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.8b00406
# 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{R};\pi \rightarrow 3s) 7.25 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.80 _ _ false
1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.92 _ _ false
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false
1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.14 _ _ false
1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.88 _ _ false

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static/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code : MRCC
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.8b00406
# 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) 3.91 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.06 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.50 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.47 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.92 _ _ false
1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.82 _ _ false
1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.93 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.36 _ _ false

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static/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Formamide
# Comment :
# code : MRCC
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.8b00406
# 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) 5.60 _ _ false
1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.73 _ _ true
1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.59 _ _ true
1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.47 _ _ true
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false

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static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Hydrogen chloride
# Comment :
# code : MRCC
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.8b00406
# 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{CT}) 7.88 _ _ false

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static/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Hydrogen sulfide
# Comment :
# code : MRCC
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.8b00406
# 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};n \rightarrow 4p) 6.21 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.26 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.79 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ false

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static/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Ketene
# Comment :
# code : MRCC
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.8b00406
# 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};\pi \rightarrow \pi^\star) 3.89 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.95 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.74 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.76 _ _ false
1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false

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static/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Methanimine
# Comment :
# code : MRCC
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.8b00406
# 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) 5.17 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.53 _ _ false

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static/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Nitrosomethane
# Comment :
# code : MRCC
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.8b00406
# 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) 1.80 _ _ false
1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.17 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.94 _ _ false
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false

12
static/data/abs/streptocyanine-c1_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Streptocyanine-C1
# Comment :
# code : MRCC
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.8b00406
# 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

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static/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Thioformaldehyde
# Comment :
# code : MRCC
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.8b00406
# 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) 2.15 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.87 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.81 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.26 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.67 _ _ false

16
static/data/abs/water_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Water
# Comment :
# code :
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.8b00406
# 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}; n \rightarrow 3s) 7.51 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.23 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.87 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.13 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.07 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.43 _ _ false