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Regenerate QUEST#1

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Mickaël Véril 2020-03-10 18:31:13 +01:00
parent 0b121ee99c
commit fcf71efa1e
371 changed files with 1781 additions and 691 deletions
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4
static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat
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@ -8,5 +8,5 @@
# 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) 4.24 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false

4
static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat
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@ -8,5 +8,5 @@
# 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) 4.29 _ _ false
1 1 A_1 1 3 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) 4.29 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false

4
static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat
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@ -8,5 +8,5 @@
# 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) 4.41 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false

4
static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat
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@ -8,5 +8,5 @@
# 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} (n \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false

4
static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat
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@ -8,5 +8,5 @@
# 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} (n \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false

4
static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat
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@ -8,5 +8,5 @@
# 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} (n \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false

4
static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat
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@ -8,5 +8,5 @@
# 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} (n \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false

12
static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat → static/data/abs/acetaldehyde_CC3_6-31+G(d).dat
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@ -1,12 +1,12 @@
# Molecule : Acetaldehyde
# Comment :
# code : MRCC
# method : TBE(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# code :
# method : CC3,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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) 4.31 91.3 0.0 false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 97.9 _ false
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.39 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.04 _ _ false

4
static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat
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@ -8,5 +8,5 @@
# 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} (n \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false

4
static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat
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@ -8,5 +8,5 @@
# 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} (n \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false

2
static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
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@ -8,4 +8,4 @@
# 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) 4.31 _ _ false
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false

2
static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat
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@ -8,4 +8,4 @@
# 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) 4.32 _ _ false
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false

12
static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat Normal file
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@ -0,0 +1,12 @@
# Molecule : Acetaldehyde
# Comment :
# code :
# method : CCSDT,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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) 4.37 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.02 _ _ false

4
static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat
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@ -8,5 +8,5 @@
# 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} (n \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false

4
static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat
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@ -8,5 +8,5 @@
# 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} (n \rightarrow \pi^\star) 4.29 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.94 _ _ false
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.94 _ _ false

4
static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat
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@ -8,5 +8,5 @@
# 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) 4.36 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false

4
static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat
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@ -8,5 +8,5 @@
# 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) 4.36 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false

4
static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
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@ -8,5 +8,5 @@
# 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) 4.24 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false

4
static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
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@ -8,5 +8,5 @@
# 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) 4.25 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.25 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false

8
static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat
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@ -1,12 +1,12 @@
# Molecule : Acetaldehyde
# Comment :
# code :
# method : TBE(FC),aug-cc-pVTZ
# code : MRCC
# method : TBE(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^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 97.9 _ false

4
static/data/abs/acetaldehyde_TBE_CBS.dat
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@ -8,5 +8,5 @@
# 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) 4.31 91.3 0.0 false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 97.9 _ false
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 97.9 _ false

4
static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat
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@ -8,5 +8,5 @@
# 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} (n \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.98 _ _ false
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.98 _ _ false

4
static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat
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@ -8,5 +8,5 @@
# 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} (n \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.0 _ _ false
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.0 _ _ false

4
static/data/abs/acetaldehyde_exp.dat
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@ -8,5 +8,5 @@
# 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} (n \rightarrow \pi^\star) 4.27 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.27 _ _ false
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false

15
static/data/abs/acetylene_CC3_6-31+G(d).dat Normal file
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@ -0,0 +1,15 @@
# Molecule : Acetylene
# Comment :
# code :
# method : CC3,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.72 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false

10
static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat
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@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.07 _ _ false

14
static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat Normal file
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@ -0,0 +1,14 @@
# Molecule : Acetylene
# Comment :
# code :
# method : CCSDTQ,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.73 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false

15
static/data/abs/acetylene_CCSDT_6-31+G(d).dat Normal file
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@ -0,0 +1,15 @@
# Molecule : Acetylene
# Comment :
# code :
# method : CCSDT,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.73 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false

9
static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat
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@ -8,7 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.43 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.51 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.39 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false

15
static/data/abs/ammonia_CC3_6-31+G(d).dat Normal file
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@ -0,0 +1,15 @@
# Molecule : Ammonia
# Comment :
# code :
# method : CC3,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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{R};n \rightarrow 3s) 6.96 _ _ false
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.95 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 10.19 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 11.65 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.49 _ _ false

10
static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 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
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.29 _ _ false

15
static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat Normal file
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@ -0,0 +1,15 @@
# Molecule : Ammonia
# Comment :
# code :
# method : CCSDTQ,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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{R};n \rightarrow 3s) 6.96 _ _ false
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.96 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 10.20 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 11.64 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false

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

@ -8,6 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.59 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.30 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.59 _ _ false
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.34 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.96 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.30 _ _ false

15
static/data/abs/ammonia_CCSDT_6-31+G(d).dat Normal file
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@ -0,0 +1,15 @@
# Molecule : Ammonia
# Comment :
# code :
# method : CCSDT,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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{R};n \rightarrow 3s) 6.95 _ _ false
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.95 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 10.19 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 11.64 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.49 _ _ false

10
static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat
View File

@ -8,8 +8,8 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.57 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.14 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.31 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.94 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.14 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.31 _ _ false
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.94 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.29 _ _ false

2
static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.37 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.89 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.39 _ _ false
1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.39 _ _ false

2
static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.44 _ _ false
1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.44 _ _ false

2
static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false
1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false

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

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false
1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false

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

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false
1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false

2
static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat
View File

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.42 _ _ false
1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.42 _ _ false

2
static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false
1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false

2
static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat
View File

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.35 _ _ false
1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.35 _ _ false

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

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false
1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false

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

@ -18,4 +18,4 @@
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.34 _ _ false
1 1 A_1 2 3 \Sigma^- (\mathrm{R}) 10.34 _ _ false

14
static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat
View File

@ -8,14 +8,14 @@
# 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 \Pi (n \rightarrow \pi^\star) 8.49 _ _ false
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.69 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.30 _ _ false
1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.82 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false

12
static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat
View File

@ -8,13 +8,13 @@
# 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 \Pi (n \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.93 _ _ false
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.07 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.93 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.44 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false

12
static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat
View File

@ -8,13 +8,13 @@
# 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 \Pi (n \rightarrow \pi^\star) 8.49 _ _ false
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.94 _ _ false
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.08 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.08 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.54 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.74 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.42 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.42 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ false

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

@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.41 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.71 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 12.06 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 12.06 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.51 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.63 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false

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

@ -12,7 +12,7 @@
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.92 93.3 _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 91.8 _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 91.5 0.003 false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 92.9 0.2 false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 92.9 0.200 false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 92.4 0.053 false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 98.7 _ false

2
static/data/abs/carbon_monoxide_TBE_CBS.dat
View File

@ -12,7 +12,7 @@
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 93.3 _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 91.8 _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.80 91.5 0.003 false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.42 92.9 0.2 false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.42 92.9 0.200 false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.55 92.4 0.053 false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.7 _ false

21
static/data/abs/carbon_monoxyde_CC3_6-31+G(d).dat Normal file
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@ -0,0 +1,21 @@
# Molecule : Carbon monoxyde
# Comment :
# code :
# method : CC3,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.66 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.19 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.28 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.89 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.83 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.35 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.33 _ _ false

20
static/data/abs/carbon_monoxyde_CCSDTQ_6-31+G(d).dat Normal file
View File

@ -0,0 +1,20 @@
# Molecule : Carbon monoxyde
# Comment :
# code :
# method : CCSDTQ,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.66 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.22 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.56 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.85 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.40 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.35 _ _ false

20
static/data/abs/carbon_monoxyde_CCSDT_6-31+G(d).dat Normal file
View File

@ -0,0 +1,20 @@
# Molecule : Carbon monoxyde
# Comment :
# code :
# method : CCSDT,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.67 _ _ false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.13 _ _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.57 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.86 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.34 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.47 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.39 _ _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.36 _ _ false

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

@ -0,0 +1,21 @@
# Molecule : Carbon monoxyde
# Comment :
# code :
# method : TBE(FC)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 93.1 0.084 false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.92 93.3 _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 91.8 _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 91.5 0.003 false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 92.9 0.200 false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 92.4 0.053 false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 98.7 _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.27 98.4 _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 97.5 _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.47 98.0 _ false

21
static/data/abs/carbon_monoxyde_TBE_CBS.dat Normal file
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@ -0,0 +1,21 @@
# Molecule : Carbon monoxyde
# Comment :
# code :
# method : TBE
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 93.1 0.084 false
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 93.3 _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 91.8 _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.80 91.5 0.003 false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.42 92.9 0.200 false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.55 92.4 0.053 false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.7 _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.28 98.4 _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 97.5 _ false
1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.37 98.0 _ false

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

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.75 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.45 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 _ _ false

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

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.56 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.56 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.26 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.26 _ _ false

4
static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.73 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.44 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.44 _ _ false

14
static/data/abs/cyclopropene_CC3_6-31+G(d).dat Normal file
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@ -0,0 +1,14 @@
# Molecule : Cyclopropene
# Comment :
# code :
# method : CC3,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.61 _ _ false

8
static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat
View File

@ -8,7 +8,7 @@
# 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
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.40 _ _ false

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

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.68 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false

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

@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.70 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.70 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false

14
static/data/abs/cyclopropene_CCSDT_6-31+G(d).dat Normal file
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@ -0,0 +1,14 @@
# Molecule : Cyclopropene
# Comment :
# code :
# method : CCSDT,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.85 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.99 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.60 _ _ false

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

@ -8,5 +8,7 @@
# 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) 6.75 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.40 _ _ false

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

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.76 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.76 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.46 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.46 _ _ false

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

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.90 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.90 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.90 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.55 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.49 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.49 _ _ false

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

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.75 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.45 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 _ _ false

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

@ -10,4 +10,4 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.94 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.57 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.57 _ _ false

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

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.68 92.8 0.001 false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 92.8 0.001 false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.79 95.1 0.071 false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 98.0 _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.45 98.9 _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 98.9 _ false

4
static/data/abs/cyclopropene_TBE_CBS.dat
View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.68 92.8 0.001 false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 92.8 0.001 false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 95.1 0.071 false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 98.0 _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.45 98.9 _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 98.9 _ false

17
static/data/abs/diazomethane_CC3_6-31+G(d).dat Normal file
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@ -0,0 +1,17 @@
# Molecule : Diazomethane
# Comment :
# code :
# method : CC3,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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};\pi \rightarrow \pi^\star) 3.05 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.37 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.80 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.02 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.20 _ _ false
1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.86 _ _ false

14
static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat
View File

@ -8,10 +8,10 @@
# 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
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.45 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.83 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.03 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.31 _ _ false
1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.80 _ _ false

17
static/data/abs/diazomethane_CCSDT_6-31+G(d).dat Normal file
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@ -0,0 +1,17 @@
# Molecule : Diazomethane
# Comment :
# code :
# method : CCSDT,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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};\pi \rightarrow \pi^\star) 3.05 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.40 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.80 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.01 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.23 _ _ false
1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.86 _ _ false

13
static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat
View File

@ -8,9 +8,10 @@
# 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) 5.48 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.82 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.02 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.34 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.48 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.82 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.02 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.34 _ _ false
1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.80 _ _ false

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

@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 90.1 _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.54 93.8 0.002 false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 91.4 0.21 false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 91.4 0.210 false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.79 97.7 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 98.6 _ false
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.35 98.0 _ false

2
static/data/abs/diazomethane_TBE_CBS.dat
View File

@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 90.1 _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.59 93.8 0.002 false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 91.4 0.21 false
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 91.4 0.210 false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.80 97.7 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 98.6 _ false
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.40 98.0 _ false

4
static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -11,9 +11,9 @@
1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.44 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 10.06 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.43 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)13.23 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.23 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)13.14 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.14 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.64 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.67 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.07 _ _ false

4
static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -11,9 +11,9 @@
1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.90 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.90 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)13.09 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.09 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false

4
static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -11,9 +11,9 @@
1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.34 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.88 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.29 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)13.01 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.01 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)13.12 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.12 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.68 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false

4
static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat
View File

@ -11,9 +11,9 @@
1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.27 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.27 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.89 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.94 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.94 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false

4
static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat
View File

@ -11,9 +11,9 @@
1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.27 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.27 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.89 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.94 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.94 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false

4
static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat
View File

@ -11,9 +11,9 @@
1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.77 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.77 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.08 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)13.06 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.06 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false

4
static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -11,9 +11,9 @@
1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.91 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.91 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.16 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)13.10 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.10 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false

4
static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat
View File

@ -11,9 +11,9 @@
1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.31 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.31 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.92 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.98 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.98 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.30 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false

4
static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat
View File

@ -11,9 +11,9 @@
1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.28 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.28 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.90 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.96 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.96 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.31 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false

4
static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat
View File

@ -11,9 +11,9 @@
1 1 A_1 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.28 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.28 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.90 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.96 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.96 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.31 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false

21
static/data/abs/dinitrogen_CC3_6-31+G(d).dat Normal file
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@ -0,0 +1,21 @@
# Molecule : Dinitrogen
# Comment :
# code :
# method : CC3,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.46 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.47 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.29 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.44 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.51 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.85 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.10 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 _ _ false

14
static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat
View File

@ -8,14 +8,14 @@
# 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 \Pi_g (n \rightarrow \pi^\star) 9.34 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.29 _ _ false
1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.68 _ _ false
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.68 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.04 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.68 _ _ false

21
static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat Normal file
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@ -0,0 +1,21 @@
# Molecule : Dinitrogen
# Comment :
# code :
# method : CCSDTQ,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.43 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.47 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.23 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.48 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.79 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.08 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 _ _ false

13
static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat
View File

@ -8,13 +8,14 @@
# 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 \Pi_g (n \rightarrow \pi^\star) 9.32 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false
1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.97 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.09 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.02 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.02 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.66 _ _ false

21
static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat Normal file
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@ -0,0 +1,21 @@
# Molecule : Dinitrogen
# Comment :
# code :
# method : CCSDT,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.48 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.26 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.32 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.51 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.82 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.09 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.78 _ _ false

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

@ -8,14 +8,14 @@
# 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 \Pi_g (n \rightarrow \pi^\star) 9.33 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.89 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.30 _ _ false
1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.14 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.45 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.69 _ _ false
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.03 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.68 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.68 _ _ false

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

@ -10,11 +10,11 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 92.6 _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 97.2 _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 95.9 0.0 false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 95.9 0.000 false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.98 92.2 _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.03 82.9 0.229 false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 92.8 0.296 false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.46 87.4 0.0 false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.46 87.4 0.000 false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 99.3 _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.01 98.4 _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 99.3 _ false

4
static/data/abs/dinitrogen_TBE_CBS.dat
View File

@ -10,11 +10,11 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 92.6 _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.91 97.2 _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 95.9 0.0 false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 95.9 0.000 false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.30 92.2 _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.73 82.9 0.229 false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 12.95 92.8 0.296 false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.27 87.4 0.0 false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.27 87.4 0.000 false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.74 99.3 _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 98.4 _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.88 99.3 _ false

16
static/data/abs/ethylene_CC3_6-31+G(d).dat Normal file
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@ -0,0 +1,16 @@
# Molecule : Ethylene
# Comment :
# code :
# method : CC3,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.72 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.14 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.29 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.49 _ _ false
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.20 _ _ false

12
static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.35 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.03 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.24 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.98 _ _ false
1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.24 _ _ false
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 _ _ false

16
static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat Normal file
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@ -0,0 +1,16 @@
# Molecule : Ethylene
# Comment :
# code :
# method : CCSDTQ,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.72 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.14 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.29 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.51 _ _ false
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false

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

@ -8,7 +8,7 @@
# 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_{3u} (\pi \rightarrow 3s) 7.30 _ _ false
1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.30 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false

16
static/data/abs/ethylene_CCSDT_6-31+G(d).dat Normal file
View File

@ -0,0 +1,16 @@
# Molecule : Ethylene
# Comment :
# code :
# method : CCSDT,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.73 _ _ false
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.30 _ _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.51 _ _ false
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false

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