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Replace CC3(FC) by CC3 and delete doublons

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This commit is contained in:
Mickaël Véril 2020-09-09 11:32:12 +02:00
parent 802e839829
commit ced02eba06
301 changed files with 109 additions and 3116 deletions
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2
docs/examples/other/exotic-si1.tex
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@ -39,7 +39,7 @@
\begin{tabular}
& &{\Pop} & {\AVDZ} & {\AVTZ} & {\AVQZ} & {\AVQZ} & {\AVQZ} & {\ACVQZ}& {\AVPZ}\\
& &CC3(FC) & CC3(FC) & CC3(FC) & CC3(FC) & CC3(SC) & CC3(Full) & CC3(Full) & CC3(FC) \\
& &CC3 & CC3 & CC3 & CC3 & CC3(SC) & CC3(Full) & CC3(Full) & CC3 \\
Carbonylfluoride& $^1A_2$ &7.33 &7.34 &7.31 &7.31 & &7.29 &7.28 &7.31\\
& $^3A_2$ &7.03 &7.05 &7.03 &7.03 & &7.01 &7.00 &7.04\\
\ce{CCl2} & $^1B_1$ &2.71 &2.69 &2.61 &2.60 &2.59 &2.57 &2.57 &2.59\\

12
static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,12 +0,0 @@
# Molecule : Acetaldehyde
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false

12
static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,12 +0,0 @@
# Molecule : Acetaldehyde
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false

2
static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat → static/data/abs/acetaldehyde_CC3_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetaldehyde
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVQZ
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

17
static/data/abs/acetone_CC3(FC)_6-31+G(d).dat
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@ -1,17 +0,0 @@
# Molecule : Acetone
# Comment :
# code : CFOUR
# method : CC3(FC),6-31+G(d)
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# 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 (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 2 1 A_2 (n \rightarrow 3p) 7.83 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.81 _ _ 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_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false

17
static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,17 +0,0 @@
# Molecule : Acetone
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# 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 (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 2 1 A_2 (n \rightarrow 3p) 7.37 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.39 _ _ 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_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false

17
static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,17 +0,0 @@
# Molecule : Acetone
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# 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 (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 2 1 A_2 (n \rightarrow 3p) 7.45 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.48 _ _ 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_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false

2
static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat → static/data/abs/acetone_CC3_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetone
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVQZ
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

15
static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,15 +0,0 @@
# Molecule : Acetylene
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.51 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.48 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.13 _ _ false

15
static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,15 +0,0 @@
# Molecule : Acetylene
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false

2
static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat → static/data/abs/acetylene_CC3_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetylene
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVQZ
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat → static/data/abs/acetylene_CC3_d-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acetylene
# Comment :
# code : Dalton
# method : CC3(FC),d-aug-cc-pVQZ
# method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

18
static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat
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@ -1,18 +0,0 @@
# Molecule : Acrolein
# Comment :
# code : CFOUR
# method : CC3(FC),6-31+G(d)
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false
1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false
1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false
1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false
1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false
1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false

18
static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,18 +0,0 @@
# Molecule : Acrolein
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false
1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false
1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false
1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false
1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false

18
static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,18 +0,0 @@
# Molecule : Acrolein
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false
1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false
1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false
1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.07 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false
1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false
1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.61 _ _ false

2
static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat → static/data/abs/acrolein_CC3_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Acrolein
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVQZ
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

15
static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,15 +0,0 @@
# Molecule : Ammonia
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.46 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.06 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.66 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.40 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.18 _ _ false

15
static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,15 +0,0 @@
# Molecule : Ammonia
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.11 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.77 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false

15
static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,15 +0,0 @@
# Molecule : Ammonia
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.57 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.15 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.32 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.95 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false

2
static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat → static/data/abs/ammonia_CC3_d-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ammonia
# Comment :
# code : Dalton
# method : CC3(FC),d-aug-cc-pVQZ
# method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat → static/data/abs/ammonia_CC3_d-aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ammonia
# Comment :
# code : Dalton
# method : CC3(FC),d-aug-cc-pVTZ
# method : CC3,d-aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat → static/data/abs/ammonia_CC3_t-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ammonia
# Comment :
# code : Dalton
# method : CC3(FC),t-aug-cc-pVQZ
# method : CC3,t-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

18
static/data/abs/benzene_CC3(FC)_6-31+G(d).dat
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@ -1,18 +0,0 @@
# Molecule : Benzene
# Comment :
# code : CFOUR
# method : CC3(FC),6-31+G(d)
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.24 _ _ false
1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.34 _ _ false
1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false
1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.95 _ _ false
1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false

18
static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,18 +0,0 @@
# Molecule : Benzene
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false
1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false
1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false

18
static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,18 +0,0 @@
# Molecule : Benzene
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.44 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false
1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false
1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false
1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false

2
static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat → static/data/abs/benzene_CC3_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Benzene
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVQZ
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

19
static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat
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@ -1,19 +0,0 @@
# Molecule : Butadiene
# Comment :
# code : CFOUR
# method : CC3(FC),6-31+G(d)
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false
1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.53 _ _ false
1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false
1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false
1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false
1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false
1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false
1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false

19
static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,19 +0,0 @@
# Molecule : Butadiene
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.25 _ _ false
1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.26 _ _ false
1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.57 _ _ false
1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.73 _ _ false
1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false
1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.20 _ _ false

19
static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,19 +0,0 @@
# Molecule : Butadiene
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.22 _ _ false
1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.33 _ _ false
1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false
1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false
1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.68 _ _ false
1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.28 _ _ false

2
static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat → static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Butadiene
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVQZ
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat → static/data/abs/butadiene_CC3_d-aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Butadiene
# Comment :
# code : CFOUR
# method : CC3(FC),d-aug-cc-pVQZ
# method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

21
static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,21 +0,0 @@
# Molecule : Carbon monoxide
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.57 _ _ false
1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.23 _ _ false
1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false
1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false
1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.74 _ _ false
1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.37 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.89 _ _ false
1 1 \Sigma^+ 2 3 \Sigma^- (\mathrm{R}) 10.39 _ _ false

21
static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,21 +0,0 @@
# Molecule : Carbon monoxide
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false
1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false
1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.46 _ _ false
1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.63 _ _ false
1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false
1 1 \Sigma^+ 2 3 \Sigma^- (\mathrm{R}) 10.44 _ _ false

21
static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,21 +0,0 @@
# Molecule : Carbon monoxide
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.49 _ _ false
1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false
1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false
1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.69 _ _ false
1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false
1 1 \Sigma^+ 2 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false

2
static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat → static/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Carbon monoxide
# Comment :
# code : Dalton
# method : CC3(FC),d-aug-cc-pVQZ
# method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat → static/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Carbon monoxide
# Comment :
# code : Dalton
# method : CC3(FC),t-aug-cc-pVQZ
# method : CC3,t-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

12
static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat
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@ -1,12 +0,0 @@
# Molecule : Carbonylfluoride
# Comment :
# code :
# method : CC3(FC),6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227
# 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 _ 7.33 _ _ false
1 1 A_1 1 3 A_2 _ 7.03 _ _ false

12
static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,12 +0,0 @@
# Molecule : Carbonylfluoride
# Comment :
# code :
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227
# 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 _ 7.34 _ _ false
1 1 A_1 1 3 A_2 _ 7.05 _ _ false

12
static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,12 +0,0 @@
# Molecule : Carbonylfluoride
# Comment :
# code :
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227
# 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 _ 7.31 _ _ false
1 1 A_1 1 3 A_2 _ 7.03 _ _ false

2
static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat → static/data/abs/carbonylfluoride_CC3_aug-cc-pV5Z.dat
View File

@ -1,7 +1,7 @@
# Molecule : Carbonylfluoride
# Comment :
# code :
# method : CC3(FC),aug-cc-pV5Z
# method : CC3,aug-cc-pV5Z
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227

2
static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat → static/data/abs/carbonylfluoride_CC3_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Carbonylfluoride
# Comment :
# code :
# method : CC3(FC),aug-cc-pVTZ
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227

14
static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat
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@ -1,14 +0,0 @@
# Molecule : \ce{CCl2}
# Comment :
# code :
# method : CC3(FC),6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 _ 2.71 _ _ false
1 1 A_1 1 1 A_2 _ 4.46 _ _ false
1 1 A_1 1 3 B_1 _ 1.10 _ _ false
1 1 A_1 1 3 A_2 _ 4.41 _ _ false

14
static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,14 +0,0 @@
# Molecule : \ce{CCl2}
# Comment :
# code :
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 _ 2.69 _ _ false
1 1 A_1 1 1 A_2 _ 4.40 _ _ false
1 1 A_1 1 3 B_1 _ 1.20 _ _ false
1 1 A_1 1 3 A_2 _ 4.34 _ _ false

14
static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,14 +0,0 @@
# Molecule : \ce{CCl2}
# Comment :
# code :
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 _ 2.61 _ _ false
1 1 A_1 1 1 A_2 _ 4.35 _ _ false
1 1 A_1 1 3 B_1 _ 1.20 _ _ false
1 1 A_1 1 3 A_2 _ 4.28 _ _ false

2
static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat → static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat
View File

@ -1,7 +1,7 @@
# Molecule : \ce{CCl2}
# Comment :
# code :
# method : CC3(FC),aug-cc-pV5Z
# method : CC3,aug-cc-pV5Z
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227

2
static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat → static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : \ce{CCl2}
# Comment :
# code :
# method : CC3(FC),aug-cc-pVQZ
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227

11
static/data/abs/cclf_CC3(FC)_6-31+G(d).dat
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@ -1,11 +0,0 @@
# Molecule : \ce{CClF}
# Comment :
# code :
# method : CC3(FC),6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 A^{\prime\prime} _ 3.66 _ _ false

11
static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,11 +0,0 @@
# Molecule : \ce{CClF}
# Comment :
# code :
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 A^{\prime\prime} _ 3.63 _ _ false

11
static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,11 +0,0 @@
# Molecule : \ce{CClF}
# Comment :
# code :
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 A^{\prime\prime} _ 3.56 _ _ false

2
static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat → static/data/abs/cclf_CC3_aug-cc-pV5Z.dat
View File

@ -1,7 +1,7 @@
# Molecule : \ce{CClF}
# Comment :
# code :
# method : CC3(FC),aug-cc-pV5Z
# method : CC3,aug-cc-pV5Z
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227

2
static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat → static/data/abs/cclf_CC3_aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : \ce{CClF}
# Comment :
# code :
# method : CC3(FC),aug-cc-pVQZ
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227

12
static/data/abs/cf2_CC3(FC)_6-31+G(d).dat
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@ -1,12 +0,0 @@
# Molecule : \ce{CF2}
# Comment :
# code :
# method : CC3(FC),6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 _ 5.18 _ _ false
1 1 A_1 1 3 B_1 _ 2.71 _ _ false

12
static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,12 +0,0 @@
# Molecule : \ce{CF2}
# Comment :
# code :
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 _ 5.12 _ _ false
1 1 A_1 1 3 B_1 _ 2.71 _ _ false

12
static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,12 +0,0 @@
# Molecule : \ce{CF2}
# Comment :
# code :
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 _ 5.07 _ _ false
1 1 A_1 1 3 B_1 _ 2.76 _ _ false

2
static/data/abs/cf2_CC3(FC)_aug-cc-pV5Z.dat → static/data/abs/cf2_CC3_aug-cc-pV5Z.dat
View File

@ -1,7 +1,7 @@
# Molecule : \ce{CF2}
# Comment :
# code :
# method : CC3(FC),aug-cc-pV5Z
# method : CC3,aug-cc-pV5Z
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227

2
static/data/abs/cf2_CC3(FC)_aug-cc-pVQZ.dat → static/data/abs/cf2_CC3_aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : \ce{CF2}
# Comment :
# code :
# method : CC3(FC),aug-cc-pVQZ
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.0c00227

14
static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat
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@ -1,14 +0,0 @@
# Molecule : Cyanoacetylene
# Comment :
# code : CFOUR
# method : CC3(FC),6-31+G(d)
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Sigma^- _ 6.02 _ _ false
1 1 \Sigma^+ 1 1 \Delta _ 6.29 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.44 _ _ false
1 1 \Sigma^+ 1 3 \Delta _ 5.35 _ _ false

14
static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat
View File

@ -1,14 +0,0 @@
# Molecule : Cyanoacetylene
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pV5Z
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Sigma^- _ 5.79 _ _ false
1 1 \Sigma^+ 1 1 \Delta _ 6.06 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.47 _ _ false
1 1 \Sigma^+ 1 3 \Delta _ 5.22 _ _ false

14
static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,14 +0,0 @@
# Molecule : Cyanoacetylene
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Sigma^- _ 5.92 _ _ false
1 1 \Sigma^+ 1 1 \Delta _ 6.17 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.43 _ _ false
1 1 \Sigma^+ 1 3 \Delta _ 5.28 _ _ false

14
static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -1,14 +0,0 @@
# Molecule : Cyanoacetylene
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Sigma^- _ 5.80 _ _ false
1 1 \Sigma^+ 1 1 \Delta _ 6.08 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.45 _ _ false
1 1 \Sigma^+ 1 3 \Delta _ 5.22 _ _ false

14
static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat
View File

@ -1,14 +0,0 @@
# Molecule : Cyanoacetylene
# Comment :
# code : CFOUR
# method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Sigma^- _ 5.79 _ _ false
1 1 \Sigma^+ 1 1 \Delta _ 6.06 _ _ false
1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.46 _ _ false
1 1 \Sigma^+ 1 3 \Delta _ 5.22 _ _ false

2
static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat → static/data/abs/cyanoacetylene_CC3_d-aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Cyanoacetylene
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVQZ
# method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

14
static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat
View File

@ -1,14 +0,0 @@
# Molecule : Cyanoformaldehyde
# Comment :
# code : CFOUR
# method : CC3(FC),6-31+G(d)
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.91 _ _ false
1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.64 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false
1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.07 _ _ false

14
static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,14 +0,0 @@
# Molecule : Cyanoformaldehyde
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.86 _ _ false
1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.51 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false
1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.03 _ _ false

14
static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -1,14 +0,0 @@
# Molecule : Cyanoformaldehyde
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false
1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.42 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false
1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.01 _ _ false

2
static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat → static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Cyanoformaldehyde
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVQZ
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat → static/data/abs/cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Cyanoformaldehyde
# Comment :
# code : CFOUR
# method : CC3(FC),d-aug-cc-pVQZ
# method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

13
static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat
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@ -1,13 +0,0 @@
# Molecule : Cyanogen
# Comment :
# code : CFOUR
# method : CC3(FC),6-31+G(d)
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.62 _ _ false
1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.88 _ _ false
1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.92 _ _ false

13
static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat
View File

@ -1,13 +0,0 @@
# Molecule : Cyanogen
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pV5Z
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.38 _ _ false
1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.64 _ _ false
1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.92 _ _ false

13
static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,13 +0,0 @@
# Molecule : Cyanogen
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.52 _ _ false
1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.77 _ _ false
1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.89 _ _ false

13
static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -1,13 +0,0 @@
# Molecule : Cyanogen
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.39 _ _ false
1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.66 _ _ false
1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.90 _ _ false

13
static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat
View File

@ -1,13 +0,0 @@
# Molecule : Cyanogen
# Comment :
# code : CFOUR
# method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.38 _ _ false
1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.64 _ _ false
1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.91 _ _ false

2
static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat → static/data/abs/cyanogen_CC3_d-aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Cyanogen
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVQZ
# method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

20
static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat
View File

@ -1,20 +0,0 @@
# Molecule : Cyclopentadiene
# Comment :
# code : CFOUR
# method : CC3(FC),6-31+G(d)
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.79 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.57 _ _ false
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.06 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.33 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false

20
static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,20 +0,0 @@
# Molecule : Cyclopentadiene
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.59 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.70 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.34 _ _ false
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.65 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.30 _ _ false

20
static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -1,20 +0,0 @@
# Molecule : Cyclopentadiene
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.54 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.77 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.40 _ _ false
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.45 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.12 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.73 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.36 _ _ false

2
static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat → static/data/abs/cyclopentadiene_CC3_aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Cyclopentadiene
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVQZ
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

14
static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,14 +0,0 @@
# Molecule : Cyclopropene
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.72 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.77 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.43 _ _ false

14
static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -1,14 +0,0 @@
# Molecule : Cyclopropene
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.40 _ _ false

2
static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat → static/data/abs/cyclopropene_CC3_aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Cyclopropene
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVQZ
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406

20
static/data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat
View File

@ -1,20 +0,0 @@
# Molecule : Cyclopropenethione
# Comment :
# code : CFOUR
# method : CC3(FC),6-31+G(d)
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# 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 (n \rightarrow \pi^\star) 3.46 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.67 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.26 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.53 _ _ false
1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.83 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.33 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.01 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.06 _ _ false

20
static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,20 +0,0 @@
# Molecule : Cyclopropenethione
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# 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 (n \rightarrow \pi^\star) 3.47 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.42 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.23 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.52 _ _ false
1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.86 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.34 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.30 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.03 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.09 _ _ false

20
static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -1,20 +0,0 @@
# Molecule : Cyclopropenethione
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# 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 (n \rightarrow \pi^\star) 3.43 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.43 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.64 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.34 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false
1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.93 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.31 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.02 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false

2
static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat → static/data/abs/cyclopropenethione_CC3_aug-cc-pV5Z.dat
View File

@ -1,7 +1,7 @@
# Molecule : Cyclopropenethione
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pV5Z
# method : CC3,aug-cc-pV5Z
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat → static/data/abs/cyclopropenethione_CC3_aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Cyclopropenethione
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVQZ
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat → static/data/abs/cyclopropenethione_CC3_d-aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Cyclopropenethione
# Comment :
# code : CFOUR
# method : CC3(FC),d-aug-cc-pVQZ
# method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

21
static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat
View File

@ -1,21 +0,0 @@
# Molecule : Cyclopropenone
# Comment :
# code : CFOUR
# method : CC3(FC),6-31+G(d)
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.68 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.39 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.70 _ _ false
1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.92 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.00 _ _ false
1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.51 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.02 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.48 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.89 _ _ false

21
static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,21 +0,0 @@
# Molecule : Cyclopropenone
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.22 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.59 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false
1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.88 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.88 _ _ false
1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.32 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.90 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.90 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.38 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.79 _ _ false

21
static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -1,21 +0,0 @@
# Molecule : Cyclopropenone
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.21 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.57 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.32 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.54 _ _ false
1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.96 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.00 _ _ false
1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.91 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.83 _ _ false

2
static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat → static/data/abs/cyclopropenone_CC3_aug-cc-pV5Z.dat
View File

@ -1,7 +1,7 @@
# Molecule : Cyclopropenone
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pV5Z
# method : CC3,aug-cc-pV5Z
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat → static/data/abs/cyclopropenone_CC3_aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Cyclopropenone
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVQZ
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

2
static/data/abs/cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat → static/data/abs/cyclopropenone_CC3_d-aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Cyclopropenone
# Comment :
# code : CFOUR
# method : CC3(FC),d-aug-cc-pVQZ
# method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

14
static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat
View File

@ -1,14 +0,0 @@
# Molecule : Diacetylene
# Comment :
# code : CFOUR
# method : CC3(FC),6-31+G(d)
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.57 _ _ false
1 1 \Sigma_g 1 1 \Delta_u _ 5.83 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.07 _ _ false
1 1 \Sigma_g 1 3 \Delta_u _ 4.93 _ _ false

14
static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat
View File

@ -1,14 +0,0 @@
# Molecule : Diacetylene
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pV5Z
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.33 _ _ false
1 1 \Sigma_g 1 1 \Delta_u _ 5.60 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.11 _ _ false
1 1 \Sigma_g 1 3 \Delta_u _ 4.80 _ _ false

14
static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,14 +0,0 @@
# Molecule : Diacetylene
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.44 _ _ false
1 1 \Sigma_g 1 1 \Delta_u _ 5.69 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.06 _ _ false
1 1 \Sigma_g 1 3 \Delta_u _ 4.86 _ _ false

14
static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -1,14 +0,0 @@
# Molecule : Diacetylene
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.34 _ _ false
1 1 \Sigma_g 1 1 \Delta_u _ 5.61 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.08 _ _ false
1 1 \Sigma_g 1 3 \Delta_u _ 4.80 _ _ false

14
static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat
View File

@ -1,14 +0,0 @@
# Molecule : Diacetylene
# Comment :
# code : CFOUR
# method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.33 _ _ false
1 1 \Sigma_g 1 1 \Delta_u _ 5.60 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.10 _ _ false
1 1 \Sigma_g 1 3 \Delta_u _ 4.80 _ _ false

2
static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat → static/data/abs/diacetylene_CC3_d-aug-cc-pVQZ.dat
View File

@ -1,7 +1,7 @@
# Molecule : Diacetylene
# Comment :
# code : CFOUR
# method : CC3(FC),aug-cc-pVQZ
# method : CC3,d-aug-cc-pVQZ
# geom : CC3,aug-CC-pVTZ
# DOI : 10.1021/acs.jctc.9b01216

17
static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -1,17 +0,0 @@
# Molecule : Diazomethane
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.10 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.32 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.80 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.84 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.05 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.17 _ _ false
1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.83 _ _ false

17
static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -1,17 +0,0 @@
# Molecule : Diazomethane
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.07 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.45 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.84 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.83 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.31 _ _ false
1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.80 _ _ false

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