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Regenerate QUEST#3

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This commit is contained in:
Mickaël Véril 2020-03-05 14:53:51 +01:00
parent d4101a7f96
commit f30d271ae7
682 changed files with 2518 additions and 2859 deletions
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8
static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Q-Chem # code : Q-Chem
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
@ -10,8 +10,8 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is 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) 4.37 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.87 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.87 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.81 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.81 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.85 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.85 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.99 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.99 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false

8
static/data/abs/acetone_CC2_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC2,aug-cc-pVTZ # method : CC2,aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
@ -10,8 +10,8 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is 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) 4.55 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.55 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.84 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.84 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.89 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.89 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.16 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.16 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false

8
static/data/abs/acetone_CC3(FC)_6-31+G(d).dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(FC),6-31+G(d) # method : CC3(FC),6-31+G(d)
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
@ -10,8 +10,8 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.55 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.55 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.65 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.65 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.83 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.83 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.81 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.81 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.87 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.87 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.21 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.21 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false

8
static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(FC),aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
@ -10,8 +10,8 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.50 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.50 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.37 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.37 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.39 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.39 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.56 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.56 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false

8
static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(FC),aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
@ -10,8 +10,8 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.48 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.48 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.48 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.48 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.52 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.52 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.60 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.60 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.17 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.17 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false

8
static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(FC),aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
@ -10,8 +10,8 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.43 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.43 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.45 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.45 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.48 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.48 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.59 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.59 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false

8
static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(Full),aug-cc-pVQZ # method : CC3(Full),aug-cc-pVQZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
@ -10,8 +10,8 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.49 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.49 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.49 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.49 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.53 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.53 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.61 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.61 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false

6
static/data/abs/acetone_CC3_6-31+G(d).dat
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@ -10,8 +10,8 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.55 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.55 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.65 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.65 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.83 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.83 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.81 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.81 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.87 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.87 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.21 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.21 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false

6
static/data/abs/acetone_CC3_aug-cc-pVDZ.dat
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@ -10,8 +10,8 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.50 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.50 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.37 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.37 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.39 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.39 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.56 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.56 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false

14
static/data/abs/acetone_CC3_aug-cc-pVTZ.dat
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@ -8,10 +8,10 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.43 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.43 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.45 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.48 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.48 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.59 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.59 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.28 _ _ false

8
static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSDR(3),aug-cc-pVTZ # method : CCSDR(3),aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
@ -10,6 +10,6 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is 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) 4.48 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.61 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.61 _ _ false

8
static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CCSDT-3,aug-cc-pVTZ # method : CCSDT-3,aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
@ -10,6 +10,6 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is 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) 4.49 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.49 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.50 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.50 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.51 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.51 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.65 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.65 _ _ false

6
static/data/abs/acetone_CCSDTQ_6-31+G(d).dat
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@ -10,6 +10,6 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.53 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.68 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.68 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.87 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.87 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.84 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.84 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.91 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.91 _ _ false

6
static/data/abs/acetone_CCSDT_6-31+G(d).dat
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@ -10,8 +10,8 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.52 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.52 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.64 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.64 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.83 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.83 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.81 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.81 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.87 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.87 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false

6
static/data/abs/acetone_CCSDT_aug-cc-pVDZ.dat
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@ -10,8 +10,8 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.30 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.30 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.36 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.36 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.38 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.38 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.55 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.55 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.14 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.14 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false

6
static/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat
View File

@ -10,6 +10,6 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.46 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.46 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.42 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.42 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.43 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.43 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.48 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.48 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.58 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.58 _ _ false

8
static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSD,aug-cc-pVTZ # method : CCSD,aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
@ -10,8 +10,8 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is 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) 4.54 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.54 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.59 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.59 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.57 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.57 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.63 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.63 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.72 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.72 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false

8
static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Gaussian # code : Gaussian
# method : CIS(D),aug-cc-pVTZ # method : CIS(D),aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
@ -10,8 +10,8 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is 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) 4.51 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.83 _ _ false 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.83 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.04 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.04 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.93 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.93 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false

6
static/data/abs/acetone_NEVPT2_aug-cc-pVTZ.dat
View File

@ -10,8 +10,8 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.81 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.81 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.65 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.65 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.75 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.75 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.91 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.91 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.20 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.20 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false

4
static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : ORCA # code : ORCA
# method : STEOM-CCSD,aug-cc-pVTZ # method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
@ -10,6 +10,6 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is 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) 4.40 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.62 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.62 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.68 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.68 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.05 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.05 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.05 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.05 _ _ false

6
static/data/abs/acetone_TBE(FC)_aug-cc-pVTZ.dat
View File

@ -10,8 +10,8 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is 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) 4.47 91.1 _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 91.1 _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 90.5 0.000 false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 90.5 0.000 false
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 90.9 _ false 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 90.9 _ false
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.51 90.6 0.004 false 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.51 90.6 0.004 false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.62 91.2 0.029 false 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.62 91.2 0.029 false
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 97.8 _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 97.8 _ false
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 98.7 _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 98.7 _ false

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

@ -10,8 +10,8 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is 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) 4.48 91.1 _ false 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 91.1 _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.51 90.5 0.000 false 1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.51 90.5 0.000 false
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.44 90.9 _ false 1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.44 90.9 _ false
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 90.6 0.004 false 1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 90.6 0.004 false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.63 91.2 0.029 false 1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.63 91.2 0.029 false
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 97.8 _ false 1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 97.8 _ false
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.27 98.7 _ false 1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.27 98.7 _ false

17
static/data/abs/acetone_TBE_aug-cc-pVTZ.dat
View File

@ -1,17 +0,0 @@
# Molecule : Acetone
# Comment :
# code :
# method : TBE,aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true
# 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) 4.47 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.51 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.62 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false

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

@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.36 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.36 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.36 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.36 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.41 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.41 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.45 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.45 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false

18
static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat
View File

@ -2,17 +2,17 @@
# Comment : # Comment :
# code : Q-Chem # code : Q-Chem
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.68 _ _ false 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.68 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.59 _ _ false 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.33 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.33 _ _ false
1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false
1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false

18
static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat
View File

@ -2,17 +2,17 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC2,aug-cc-pVTZ # method : CC2,aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.68 _ _ false 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.40 _ _ false 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.40 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false
1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false
1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 _ _ false 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 _ _ false

18
static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat
View File

@ -2,17 +2,17 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(FC),6-31+G(d) # method : CC3(FC),6-31+G(d)
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false
1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false

18
static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -2,17 +2,17 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(FC),aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false

18
static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -2,17 +2,17 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(FC),aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.75 _ _ false 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.75 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.77 _ _ false 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.77 _ _ false
1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 7.11 _ _ false 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.11 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.20 _ _ false 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.20 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.63 _ _ false 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.63 _ _ false

18
static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -2,17 +2,17 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(FC),aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 7.07 _ _ false 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.07 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.61 _ _ false 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.61 _ _ false

18
static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -2,17 +2,17 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(Full),aug-cc-pVQZ # method : CC3(Full),aug-cc-pVQZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.76 _ _ false 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.76 _ _ false
1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 7.11 _ _ false 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.11 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.62 _ _ false 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.62 _ _ false

16
static/data/abs/acrolein_CC3_6-31+G(d).dat
View File

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false
1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false

16
static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat
View File

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false

16
static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat
View File

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.74 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 7.07 _ _ false 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.07 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.61 _ _ false 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.61 _ _ false

10
static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -2,13 +2,13 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSDR(3),aug-cc-pVTZ # method : CCSDR(3),aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.94 _ _ false 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.94 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 _ _ false 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 _ _ false

10
static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -2,13 +2,13 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CCSDT-3,aug-cc-pVTZ # method : CCSDT-3,aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.89 _ _ false 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.89 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.15 _ _ false 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.15 _ _ false

16
static/data/abs/acrolein_CCSDT_6-31+G(d).dat
View File

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.80 _ _ false 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.80 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.86 _ _ false 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.89 _ _ false 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.89 _ _ false
1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 7.23 _ _ false 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.23 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.23 _ _ false 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.23 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.74 _ _ false 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.74 _ _ false

14
static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat
View File

@ -8,10 +8,10 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.70 _ _ false 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.70 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.72 _ _ false 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.72 _ _ false
1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 7.00 _ _ false 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.00 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.45 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.45 _ _ false
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.21 _ _ false 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.21 _ _ false

4
static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat
View File

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.73 _ _ false 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.73 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false

18
static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat
View File

@ -2,17 +2,17 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSD,aug-cc-pVTZ # method : CCSD,aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.27 _ _ false 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.27 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false
1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false
1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.09 _ _ false 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.09 _ _ false

16
static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat
View File

@ -2,16 +2,16 @@
# Comment : # Comment :
# code : Gaussian # code : Gaussian
# method : CIS(D),aug-cc-pVTZ # method : CIS(D),aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.76 _ _ false 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.76 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false
1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.14 _ _ false 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.14 _ _ false
1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false

8
static/data/abs/acrolein_FCI_6-31+G(d).dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.59 _ _ false 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.60 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.60 _ _ false
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.98 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.98 _ _ false

16
static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat
View File

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.76 _ _ false 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.76 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 7.16 _ _ false 1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 7.16 _ _ false
1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 7.05 _ _ false 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.05 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false 1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.23 _ _ false 1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.23 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.83 _ _ false 1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.83 _ _ false

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

@ -2,15 +2,15 @@
# Comment : # Comment :
# code : ORCA # code : ORCA
# method : STEOM-CCSD,aug-cc-pVTZ # method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.98 _ _ false 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.98 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.25 _ _ false 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.25 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false
1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.72 _ _ false 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.72 _ _ false
1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.00 _ _ false 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.00 _ _ false

16
static/data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat
View File

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 87.6 0.000 false 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 87.6 0.000 false
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.72 79.4 0.000 true 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.72 79.4 0.000 true
1 1 A_1 1 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.08 89.4 0.109 false 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.08 89.4 0.109 false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 97.0 _ false 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 97.0 _ false
1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 98.6 _ false 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 98.6 _ false
1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 98.4 _ false 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 98.4 _ false
1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.54 92.7 _ true 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.54 92.7 _ true

16
static/data/abs/acrolein_TBE_CBS.dat
View File

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.79 87.6 0.000 false 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.79 87.6 0.000 false
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false 1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 79.4 0.000 true 1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 79.4 0.000 true
1 1 A_1 1 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 89.4 0.109 false 1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 89.4 0.109 false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.50 97.0 _ false 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.50 97.0 _ false
1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.95 98.6 _ false 1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.95 98.6 _ false
1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 98.4 _ false 1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 98.4 _ false
1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 92.7 _ true 1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 92.7 _ true

18
static/data/abs/acrolein_TBE_aug-cc-pVTZ.dat
View File

@ -1,18 +0,0 @@
# Molecule : Acrolein
# Comment :
# code :
# method : TBE,aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true
# 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^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.72 _ _ false
1 1 A_1 1 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.08 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false
1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 _ _ false
1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.54 _ _ false

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

@ -8,6 +8,6 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.71 _ _ false 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.71 _ _ false
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false 1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false
1 1 A_1 1 1 A^\prime (n \rightarrow 3s) 7.08 _ _ false 1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.08 _ _ false

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

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Q-Chem # code : Q-Chem
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/benzene_CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC2,aug-cc-pVTZ # method : CC2,aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/benzene_CC3(FC)_6-31+G(d).dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(FC),6-31+G(d) # method : CC3(FC),6-31+G(d)
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

3
static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -2,8 +2,9 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(FC),aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############

2
static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(FC),aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(FC),aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

16
static/data/abs/benzene_CC3_aug-cc-pVTZ.dat
View File

@ -8,11 +8,11 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is 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_{2u} (\mathrm{V}; \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 B_{1u} (\mathrm{V}; \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 E_{1g} (\mathrm{R}; \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 A_{2u} (\mathrm{R}; \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 1 E_{2u} (\mathrm{R}; \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 B_{1u} (\mathrm{V}; \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 E_{1u} (\mathrm{V}; \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_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false

2
static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSDR(3),aug-cc-pVTZ # method : CCSDR(3),aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CCSDT-3,aug-cc-pVTZ # method : CCSDT-3,aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSD,aug-cc-pVTZ # method : CCSD,aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Gaussian # code : Gaussian
# method : CIS(D),aug-cc-pVTZ # method : CIS(D),aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : ORCA # code : ORCA
# method : STEOM-CCSD,aug-cc-pVTZ # method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

18
static/data/abs/benzene_TBE_aug-cc-pVTZ.dat
View File

@ -1,18 +0,0 @@
# Molecule : Benzene
# Comment :
# code :
# method : TBE,aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true
# 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 _ _ 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) 7.08 _ _ 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) 4.16 _ _ false
1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 _ _ false
1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false

4
static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Q-Chem # code : Q-Chem
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
@ -13,7 +13,7 @@
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.14 _ _ false 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.14 _ _ false
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.76 _ _ false 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.76 _ _ false
1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.48 _ _ false 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.48 _ _ false
1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false
1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false
1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.27 _ _ false 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.27 _ _ false

4
static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC2,aug-cc-pVTZ # method : CC2,aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
@ -13,7 +13,7 @@
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.09 _ _ false 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.09 _ _ false
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false
1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.63 _ _ false 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.63 _ _ false
1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 _ _ false 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 _ _ false
1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false
1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false

4
static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(FC),6-31+G(d) # method : CC3(FC),6-31+G(d)
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
@ -13,7 +13,7 @@
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false

4
static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(FC),aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
@ -13,7 +13,7 @@
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.68 _ _ false 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.57 _ _ false 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.57 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.73 _ _ false 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.73 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.20 _ _ false 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.20 _ _ false

4
static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(FC),aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
@ -13,7 +13,7 @@
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.66 _ _ false 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.66 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.82 _ _ false 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.82 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.54 _ _ false 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.54 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.37 _ _ false 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.37 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.30 _ _ false 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.30 _ _ false

4
static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(FC),aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
@ -13,7 +13,7 @@
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.68 _ _ false 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.68 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.28 _ _ false 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.28 _ _ false

2
static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(FC),d-aug-cc-pVQZ # method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(Full),aug-cc-pVQZ # method : CC3(Full),aug-cc-pVQZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
@ -13,7 +13,7 @@
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.67 _ _ false 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.67 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.83 _ _ false 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.83 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.55 _ _ false 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.55 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.31 _ _ false 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.31 _ _ false

2
static/data/abs/butadiene_CC3_6-31+G(d).dat
View File

@ -13,7 +13,7 @@
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false

2
static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat
View File

@ -13,7 +13,7 @@
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.68 _ _ false 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.57 _ _ false 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.57 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.73 _ _ false 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.73 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.20 _ _ false 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.20 _ _ false

18
static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat
View File

@ -8,12 +8,12 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.22 _ _ false 1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.33 _ _ false 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.68 _ _ false 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.28 _ _ false 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.28 _ _ false

4
static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSDR(3),aug-cc-pVTZ # method : CCSDR(3),aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
@ -13,4 +13,4 @@
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false
1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false

2
static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CCSDT-3,aug-cc-pVTZ # method : CCSDT-3,aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat
View File

@ -13,4 +13,4 @@
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.56 _ _ false 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.56 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.94 _ _ false 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.94 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false

2
static/data/abs/butadiene_CCSDT_6-31+G(d).dat
View File

@ -13,7 +13,7 @@
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.63 _ _ false 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.63 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.89 _ _ false 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.89 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.95 _ _ false 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.95 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 8.00 _ _ false 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 8.00 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.47 _ _ false 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.47 _ _ false

2
static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat
View File

@ -13,7 +13,7 @@
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.59 _ _ false 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.59 _ _ false 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.59 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.74 _ _ false 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.74 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.87 _ _ false 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.87 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.21 _ _ false 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.21 _ _ false

4
static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSD,aug-cc-pVTZ # method : CCSD,aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
@ -13,7 +13,7 @@
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.12 _ _ false 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.12 _ _ false
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.71 _ _ false 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.71 _ _ false
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.87 _ _ false 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.87 _ _ false
1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false
1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.29 _ _ false 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.29 _ _ false
1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false

4
static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Gaussian # code : Gaussian
# method : CIS(D),aug-cc-pVTZ # method : CIS(D),aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
@ -13,7 +13,7 @@
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.35 _ _ false 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.35 _ _ false
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.78 _ _ false 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.78 _ _ false
1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.71 _ _ false 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.71 _ _ false
1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.55 _ _ false 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.55 _ _ false
1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false
1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false

2
static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat
View File

@ -13,7 +13,7 @@
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.70 _ _ false 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.70 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.84 _ _ false 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.84 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 7.01 _ _ false 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 7.01 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.45 _ _ false 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.45 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.40 _ _ false 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.40 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.30 _ _ false 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.30 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.38 _ _ false 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.38 _ _ false

4
static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment : # Comment :
# code : ORCA # code : ORCA
# method : STEOM-CCSD,aug-cc-pVTZ # method : STEOM-CCSD,aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
@ -12,7 +12,7 @@
1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.38 _ _ false 1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.38 _ _ false
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.69 _ _ false 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.69 _ _ false
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false
1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false
1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.17 _ _ false 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.17 _ _ false
1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false
1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.42 _ _ false 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.42 _ _ false

2
static/data/abs/butadiene_TBE(FC)_aug-cc-pVTZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 75.1 _ false 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 75.1 _ false
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 94.1 0.001 false 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 94.1 0.001 false
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 94.1 0.049 false 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 94.1 0.049 false
1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 93.8 0.055 false 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 93.8 0.055 false
1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 98.4 _ false 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 98.4 _ false
1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 98.7 _ false 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 98.7 _ false
1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.29 97.9 _ false 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.29 97.9 _ false

2
static/data/abs/butadiene_TBE_CBS.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 75.1 _ false 1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 75.1 _ false
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.66 94.1 0.001 false 1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.66 94.1 0.001 false
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.82 94.1 0.049 false 1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.82 94.1 0.049 false
1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.54 93.8 0.055 false 1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.54 93.8 0.055 false
1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.37 98.4 _ false 1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.37 98.4 _ false
1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 98.7 _ false 1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 98.7 _ false
1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 97.9 _ false 1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 97.9 _ false

19
static/data/abs/butadiene_TBE_aug-cc-pVTZ.dat
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@ -1,19 +0,0 @@
# Molecule : Butadiene
# Comment :
# code :
# method : TBE,aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true
# 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_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 _ _ false
1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false
1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false
1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.29 _ _ false

2
static/data/abs/butadiene_exp.dat
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@ -12,6 +12,6 @@
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.21 _ _ false 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.21 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.07 _ _ false 1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.07 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.22 _ _ false 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.22 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 4.91 _ _ false 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 4.91 _ _ false

2
static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Q-Chem # code : Q-Chem
# method : ADC(2),aug-cc-pVTZ # method : ADC(2),aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CASPT2(8,8),aug-cc-pVDZ # method : CASPT2(8,8),aug-cc-pVDZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : # code :
# method : CASPT2(8,8),aug-cc-pVTZ # method : CASPT2(8,8),aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CC2,aug-cc-pVTZ # method : CC2,aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(FC),6-31+G(d) # method : CC3(FC),6-31+G(d)
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(FC),aug-cc-pV5Z # method : CC3(FC),aug-cc-pV5Z
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(FC),aug-cc-pVDZ # method : CC3(FC),aug-cc-pVDZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(FC),aug-cc-pVQZ # method : CC3(FC),aug-cc-pVQZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(FC),aug-cc-pVTZ # method : CC3(FC),aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(FC),d-aug-cc-pVQZ # method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(Full),aug-cc-pVQZ # method : CC3(Full),aug-cc-pVQZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CC3(Full),d-aug-cc-pVQZ # method : CC3(Full),d-aug-cc-pVQZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

8
static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat
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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ############## ####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma^- _ 5.80 _ _ false 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 _ _ false
1 1 A_1 1 1 \Delta _ 6.08 _ _ false 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.08 _ _ false
1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.45 _ _ false
1 1 A_1 1 3 \Delta _ 5.22 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false

2
static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : Dalton # code : Dalton
# method : CCSDR(3),aug-cc-pVTZ # method : CCSDR(3),aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment : # Comment :
# code : CFOUR # code : CFOUR
# method : CCSDT-3,aug-cc-pVTZ # method : CCSDT-3,aug-cc-pVTZ
# geom : CC3/aug-CC-pVTZ # geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216,true # DOI : 10.1021/acs.jctc.9b01216,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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