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Mickaël Véril 2019-12-17 11:33:56 +01:00
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12
static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat
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# Molecule : Acetaldehyde
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A'' 4.34
1 1 A_1 1 3 A'' 3.96

12
static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat
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# Molecule : Acetaldehyde
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A'' 4.31
1 1 A_1 1 3 A'' 3.95

12
static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat
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# Molecule : Acetaldehyde
# Comment :
# code : MRCC
# method : CCSDT,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A'' 4.32
1 1 A_1 1 3 A'' 3.95

12
static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat
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# Molecule : Acetaldehyde
# Comment :
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A'' 4.29
1 1 A_1 1 3 A'' 3.94

12
static/data/abs/acetaldehyde_TBE-corr.dat
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# Molecule : Acetaldehyde
# Comment :
# code :
# method : TBE-corr
# geom :
# 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'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 97.9 _ false

12
static/data/abs/acetaldehyde_TBE.dat
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# Molecule : Acetaldehyde
# Comment :
# code :
# method : TBE
# geom :
# 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'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 97.9 _ false

12
static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat
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# Molecule : Acetaldehyde
# Comment :
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A'' 4.34
1 1 A_1 1 3 A'' 3.98

12
static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat
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# Molecule : Acetaldehyde
# Comment :
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A'' 4.31
1 1 A_1 1 3 A'' 4.0

12
static/data/abs/acetaldehyde_exp.dat
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# Molecule : Acetaldehyde
# Comment :
# code : experimental
# method : experimental
# geom : experimental
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A'' 4.27
1 1 A_1 1 3 A'' 3.97

15
static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat
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# Molecule : Acetylene
# Comment : Absorption energies of the acetylene molecule
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Sigma_u^- 7.09
1 1 A_1 1 1 \Delta_u 7.42
1 1 A_1 1 3 \Sigma_u^+ 5.5
1 1 A_1 1 3 \Delta_u 6.4
1 1 A_1 1 3 \Sigma_u^- 7.07

15
static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat
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# Molecule : Acetylene
# Comment : Absorption energies of the acetylene molecule
# code : MRCC
# method : CCSDTQ,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Sigma_u^- 7.21
1 1 A_1 1 1 \Delta_u 7.52
1 1 A_1 1 3 \Sigma_u^+ 5.5
1 1 A_1 1 3 \Delta_u 6.46
1 1 A_1 1 3 \Sigma_u^- 7.14

14
static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat
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# Molecule : Acetylene
# Comment : Absorption energies of the acetylene molecule
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Sigma_u^- 7.09
1 1 A_1 1 1 \Delta_u 7.43
1 1 A_1 1 3 \Sigma_u^+ 5.51
1 1 A_1 1 3 \Delta_u 6.39

15
static/data/abs/acetylene_TBE-corr.dat
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# Molecule : Acetylene
# Comment :
# code :
# method : TBE-corr
# geom :
# 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 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 96.5 _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 93.3 _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 99.2 _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 99.0 _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 98.8 _ false

15
static/data/abs/acetylene_TBE.dat
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# Molecule : Acetylene
# Comment :
# code :
# method : TBE
# geom :
# 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 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 96.5 _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 93.3 _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 99.2 _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 99.0 _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 98.8 _ false

15
static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat
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# Molecule : Acetylene
# Comment : Absorption energies of the acetylene molecule
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Sigma_u^- 7.2
1 1 A_1 1 1 \Delta_u 7.51
1 1 A_1 1 3 \Sigma_u^+ 5.5
1 1 A_1 1 3 \Delta_u 6.46
1 1 A_1 1 3 \Sigma_u^- 7.14

15
static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat
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# Molecule : Acetylene
# Comment : Absorption energies of the acetylene molecule
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Sigma_u^- 7.1
1 1 A_1 1 1 \Delta_u 7.44
1 1 A_1 1 3 \Sigma_u^+ 5.53
1 1 A_1 1 3 \Delta_u 6.4
1 1 A_1 1 3 \Sigma_u^- 7.08

15
static/data/abs/acetylene_exp.dat
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# Molecule : Acetylene
# Comment : Absorption energies of the acetylene molecule
# code : experimental
# method : experimental
# geom : experimental
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Sigma_u^- 7.1
1 1 A_1 1 1 \Delta_u 7.2
1 1 A_1 1 3 \Sigma_u^+ 5.2
1 1 A_1 1 3 \Delta_u 6.0
1 1 A_1 1 3 \Sigma_u^- 7.1

15
static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat
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# Molecule : Ammonia
# Comment : Absorption energies of the ammonia molecule
# code : Dalton
# method : CC3,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.46
1 1 A_1 1 1 E 8.06
1 1 A_1 1 2 A_1 9.66
1 1 A_1 1 2 A_2 10.40
1 1 A_1 3 1 A_3 6.18

15
static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat
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# Molecule : Ammonia
# Comment : Absorption energies of the ammonia molecule
# code : Dalton
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.61
1 1 A_1 1 1 E 8.18
1 1 A_1 1 2 A_1 9.11
1 1 A_1 1 2 A_2 9.77
1 1 A_1 3 1 A_2 6.33

15
static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat
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# Molecule : Ammonia
# Comment : Absorption energies of the ammonia molecule
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.57
1 1 A_1 1 1 E 8.15
1 1 A_1 1 2 A_1 9.32
1 1 A_1 1 2 A_2 9.95
1 1 A_1 3 1 A_2 6.29

15
static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat
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# Molecule : Ammonia
# Comment : Absorption energies of the ammonia molecule
# code : MRCC
# method : CCSDTQP,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.48
1 1 A_1 1 1 E 8.08
1 1 A_1 1 2 A_1 9.68
1 1 A_1 1 2 A_2 10.41
1 1 A_1 3 1 A_2 6.19

15
static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat
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# Molecule : Ammonia
# Comment : Absorption energies of the ammonia molecule
# code : MRCC
# method : CCSDTQ,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.48
1 1 A_1 1 1 E 8.08
1 1 A_1 1 2 A_1 9.68
1 1 A_1 1 2 A_2 10.41
1 1 A_1 3 1 A_2 6.19

13
static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat
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@ -1,13 +0,0 @@
# Molecule : Ammonia
# Comment : Absorption energies of the ammonia molecule
# code : MRCC
# method : CCSDTQ,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.59
1 1 A_1 1 1 E 8.16
1 1 A_1 3 1 A_2 6.30

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static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat
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# Molecule : Ammonia
# Comment : Absorption energies of the ammonia molecule
# code : MRCC
# method : CCSDT,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.46
1 1 A_1 1 1 E 8.06
1 1 A_1 1 2 A_1 9.66
1 1 A_1 1 2 A_2 10.39
1 1 A_1 3 1 A_2 6.18

15
static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat
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# Molecule : Ammonia
# Comment : Absorption energies of the ammonia molecule
# code : MRCC
# method : CCSDT,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.61
1 1 A_1 1 1 E 8.17
1 1 A_1 1 2 A_1 9.10
1 1 A_1 1 2 A_2 9.77
1 1 A_1 3 1 A_2 6.33

15
static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat
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@ -1,15 +0,0 @@
# Molecule : Ammonia
# Comment : Absorption energies of the ammonia molecule
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.57
1 1 A_1 1 1 E 8.14
1 1 A_1 1 2 A_1 9.31
1 1 A_1 1 2 A_2 9.94
1 1 A_1 3 1 A_2 6.29

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static/data/abs/ammonia_TBE-corr.dat
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# Molecule : Ammonia
# Comment :
# code :
# method : TBE-corr
# geom :
# 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 (\mathrm{R};n \rightarrow 3s) 6.66 93.5 0.086 false
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 6.66 93.7 0.006 false
1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.66 94.0 0.003 false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 6.66 93.6 0.008 false
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.66 98.2 _ false

15
static/data/abs/ammonia_TBE.dat
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# Molecule : Ammonia
# Comment :
# code :
# method : TBE
# geom :
# 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 (\mathrm{R};n \rightarrow 3s) 6.59 93.5 0.086 false
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 6.59 93.7 0.006 false
1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.59 94.0 0.003 false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 6.59 93.6 0.008 false
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.59 98.2 _ false

15
static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat
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@ -1,15 +0,0 @@
# Molecule : Ammonia
# Comment : Absorption energies of the ammonia molecule
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.48
1 1 A_1 1 1 E 8.08
1 1 A_1 1 2 A_1 9.68
1 1 A_1 1 2 A_2 10.41
1 1 A_1 3 1 A_2 6.19

14
static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat
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@ -1,14 +0,0 @@
# Molecule : Ammonia
# Comment : Absorption energies of the ammonia molecule
# code : MRCC
# method : exFCI,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.64
1 1 A_1 1 1 E 8.22
1 1 A_1 1 2 A_1 9.14
1 1 A_1 3 1 A_2 6.35

15
static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat
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@ -1,15 +0,0 @@
# Molecule : Ammonia
# Comment : Absorption energies of the ammonia molecule
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.59
1 1 A_1 1 1 E 8.16
1 1 A_1 1 2 A_1 9.33
1 1 A_1 1 2 A_2 9.96
1 1 A_1 3 1 A_2 6.31

14
static/data/abs/ammonia_exp.dat
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@ -1,14 +0,0 @@
# Molecule : Ammonia
# Comment : Absorption energies of the ammonia molecule from experimental datas
# code : experimental
# method : experimental
# geom : experimental
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.38
1 1 A_1 1 1 E 7.90
1 1 A_1 1 2 A_1 8.14
1 1 A_1 3 1 A_2 6.02

21
static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat
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@ -1,21 +0,0 @@
# Molecule : Carbon monoxide
# Comment : Absorption energies of the carbon monoxide molecule
# code : Dalton
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 8.47
1 1 A_1 1 1 \Sigma^- 9.99
1 1 A_1 1 1 \Delta 10.12
1 1 A_1 1 1 \Sigma^+ 10.9
1 1 A_1 2 1 \Sigma^+ 11.46
1 1 A_1 2 1 \Pi 11.63
1 1 A_1 1 3 \Pi 6.3
1 1 A_1 1 3 \Sigma^+ 8.48
1 1 A_1 1 3 \Delta 9.31
1 1 A_1 1 3 \Sigma^- 9.82
1 1 A_1 2 3 \Sigma^+ 10.44

21
static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat
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@ -1,21 +0,0 @@
# Molecule : Carbon monoxide
# Comment : Absorption energies of the carbon monoxide molecule
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 8.49
1 1 A_1 1 1 \Sigma^- 9.99
1 1 A_1 1 1 \Delta 10.12
1 1 A_1 1 1 \Sigma^+ 10.94
1 1 A_1 2 1 \Sigma^+ 11.49
1 1 A_1 2 1 \Pi 11.69
1 1 A_1 1 3 \Pi 6.3
1 1 A_1 1 3 \Sigma^+ 8.45
1 1 A_1 1 3 \Delta 9.3
1 1 A_1 1 3 \Sigma^- 9.82
1 1 A_1 2 3 \Sigma^+ 10.45

20
static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat
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@ -1,20 +0,0 @@
# Molecule : Carbon monoxide
# Comment : Absorption energies of the carbon monoxide molecule
# code : MRCC
# method : CCSDTQP,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 8.56
1 1 A_1 1 1 \Sigma^- 10.06
1 1 A_1 1 1 \Delta 10.17
1 1 A_1 1 1 \Sigma^+ 10.92
1 1 A_1 2 1 \Sigma^+ 11.51
1 1 A_1 2 1 \Pi 11.75
1 1 A_1 1 3 \Pi 6.28
1 1 A_1 1 3 \Sigma^+ 8.44
1 1 A_1 1 3 \Delta 9.34
1 1 A_1 2 3 \Sigma^+ 10.41

20
static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat
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@ -1,20 +0,0 @@
# Molecule : Carbon monoxide
# Comment : Absorption energies of the carbon monoxide molecule
# code : MRCC
# method : CCSDTQ,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 8.56
1 1 A_1 1 1 \Sigma^- 10.06
1 1 A_1 1 1 \Delta 10.17
1 1 A_1 1 1 \Sigma^+ 10.93
1 1 A_1 2 1 \Sigma^+ 11.51
1 1 A_1 2 1 \Pi 11.76
1 1 A_1 1 3 \Pi 6.29
1 1 A_1 1 3 \Sigma^+ 8.44
1 1 A_1 1 3 \Delta 9.34
1 1 A_1 2 3 \Sigma^+ 10.42

20
static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat
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@ -1,20 +0,0 @@
# Molecule : Carbon monoxide
# Comment : Absorption energies of the carbon monoxide molecule
# code : MRCC
# method : CCSDTQ,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 8.48
1 1 A_1 1 1 \Sigma^- 9.93
1 1 A_1 1 1 \Delta 10.07
1 1 A_1 1 1 \Sigma^+ 10.96
1 1 A_1 2 1 \Sigma^+ 11.52
1 1 A_1 2 1 \Pi 11.72
1 1 A_1 1 3 \Pi 6.28
1 1 A_1 1 3 \Sigma^+ 8.44
1 1 A_1 1 3 \Delta 9.26
1 1 A_1 2 3 \Sigma^+ 10.48

20
static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat
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@ -1,20 +0,0 @@
# Molecule : Carbon monoxide
# Comment : Absorption energies of the carbon monoxide molecule
# code : MRCC
# method : CCSDT,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 8.48
1 1 A_1 1 1 \Sigma^- 9.94
1 1 A_1 1 1 \Delta 10.07
1 1 A_1 1 1 \Sigma^+ 10.95
1 1 A_1 2 1 \Sigma^+ 11.51
1 1 A_1 2 1 \Pi 11.69
1 1 A_1 1 3 \Pi 6.3
1 1 A_1 1 3 \Sigma^+ 8.45
1 1 A_1 1 3 \Delta 9.26
1 1 A_1 2 3 \Sigma^+ 10.49

20
static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat
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@ -1,20 +0,0 @@
# Molecule : Carbon monoxide
# Comment : Absorption energies of the carbon monoxide molecule
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 8.49
1 1 A_1 1 1 \Sigma^- 9.94
1 1 A_1 1 1 \Delta 10.08
1 1 A_1 1 1 \Sigma^+ 10.99
1 1 A_1 2 1 \Sigma^+ 11.54
1 1 A_1 2 1 \Pi 11.74
1 1 A_1 1 3 \Pi 6.3
1 1 A_1 1 3 \Sigma^+ 8.42
1 1 A_1 1 3 \Delta 9.26
1 1 A_1 2 3 \Sigma^+ 10.5

21
static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat
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@ -1,21 +0,0 @@
# Molecule : Carbon monoxide
# Comment : Absorption energies of the carbon monoxide molecule
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 8.57
1 1 A_1 1 1 \Sigma^- 10.05
1 1 A_1 1 1 \Delta 10.16
1 1 A_1 1 1 \Sigma^+ 10.94
1 1 A_1 2 1 \Sigma^+ 11.52
1 1 A_1 2 1 \Pi 11.76
1 1 A_1 1 3 \Pi 6.29
1 1 A_1 1 3 \Sigma^+ 8.46
1 1 A_1 1 3 \Delta 9.33
1 1 A_1 1 3 \Sigma^- 9.83
1 1 A_1 2 3 \Sigma^+ 10.41

20
static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat
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@ -1,20 +0,0 @@
# Molecule : Carbon monoxide
# Comment : Absorption energies of the carbon monoxide molecule
# code : MRCC
# method : exFCI,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 8.5
1 1 A_1 1 1 \Sigma^- 9.99
1 1 A_1 1 1 \Delta 10.11
1 1 A_1 1 1 \Sigma^+ 10.96
1 1 A_1 2 1 \Sigma^+ 11.53
1 1 A_1 2 1 \Pi 11.7
1 1 A_1 1 3 \Pi 6.29
1 1 A_1 1 3 \Sigma^+ 8.49
1 1 A_1 1 3 \Delta 9.29
1 1 A_1 1 3 \Sigma^- 9.78

21
static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat
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@ -1,21 +0,0 @@
# Molecule : Carbon monoxide
# Comment : Absorption energies of the carbon monoxide molecule
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 8.49
1 1 A_1 1 1 \Sigma^- 9.92
1 1 A_1 1 1 \Delta 10.06
1 1 A_1 1 1 \Sigma^+ 10.95
1 1 A_1 2 1 \Sigma^+ 11.52
1 1 A_1 2 1 \Pi 11.72
1 1 A_1 1 3 \Pi 6.28
1 1 A_1 1 3 \Sigma^+ 8.45
1 1 A_1 1 3 \Delta 9.27
1 1 A_1 1 3 \Sigma^- 9.8
1 1 A_1 2 3 \Sigma^+ 10.47

21
static/data/abs/carbon_monoxide_exp..dat
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@ -1,21 +0,0 @@
# Molecule : Carbon monoxide
# Comment : Absorption energies of the carbon monoxide molecule
# code : experimental
# method : experimental
# geom : experimental
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi 8.51
1 1 A_1 1 1 \Sigma^- 9.88
1 1 A_1 1 1 \Delta 10.23
1 1 A_1 1 1 \Sigma^+ 10.78
1 1 A_1 2 1 \Sigma^+ 11.4
1 1 A_1 2 1 \Pi 11.53
1 1 A_1 1 3 \Pi 6.32
1 1 A_1 1 3 \Sigma^+ 8.51
1 1 A_1 1 3 \Delta 9.36
1 1 A_1 1 3 \Sigma^- 9.88
1 1 A_1 2 3 \Sigma^+ 10.4

21
static/data/abs/carbon_monoxyde_TBE-corr.dat
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@ -1,21 +0,0 @@
# Molecule : Carbon monoxyde
# Comment :
# code :
# method : TBE-corr
# geom :
# 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 \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) 8.48 93.3 _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 91.8 _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 8.48 91.5 0.003 false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 8.48 92.9 0.2 false
1 1 A_1 1 1 \Pi (\mathrm{R}) 8.48 92.4 0.053 false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 98.7 _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 98.7 _ false
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 98.4 _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 97.5 _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 8.48 98.0 _ false

21
static/data/abs/carbon_monoxyde_TBE.dat
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@ -1,21 +0,0 @@
# Molecule : Carbon monoxyde
# Comment :
# code :
# method : TBE
# geom :
# 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 \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) 8.49 93.3 _ false
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 91.8 _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 8.49 91.5 0.003 false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 8.49 92.9 0.2 false
1 1 A_1 1 1 \Pi (\mathrm{R}) 8.49 92.4 0.053 false
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 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) 8.49 98.4 _ false
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 97.5 _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 8.49 98.0 _ false

14
static/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat
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@ -1,14 +0,0 @@
# Molecule : Cyclopropene
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_1 6.72
1 1 A_1 1 1 B_2 6.77
1 1 A_1 1 3 B_2 4.34
1 1 A_1 1 3 B_1 6.43

14
static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat
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@ -1,14 +0,0 @@
# Molecule : Cyclopropene
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_1 6.68
1 1 A_1 1 1 B_2 6.73
1 1 A_1 1 3 B_2 4.34
1 1 A_1 1 3 B_1 6.4

14
static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat
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@ -1,14 +0,0 @@
# Molecule : Cyclopropene
# Comment :
# code : MRCC
# method : CCSDT,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_1 6.71
1 1 A_1 1 1 B_2 6.78
1 1 A_1 1 3 B_2 4.35
1 1 A_1 1 3 B_1 6.43

12
static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat
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@ -1,12 +0,0 @@
# Molecule : Cyclopropene
# Comment :
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_1 6.68
1 1 A_1 1 1 B_2 6.75

14
static/data/abs/cyclopropene_TBE-corr.dat
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@ -1,14 +0,0 @@
# Molecule : Cyclopropene
# Comment :
# code :
# method : TBE-corr
# geom :
# 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 (\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) 6.68 95.1 0.071 false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 98.0 _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.68 98.9 _ false

14
static/data/abs/cyclopropene_TBE.dat
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@ -1,14 +0,0 @@
# Molecule : Cyclopropene
# Comment :
# code :
# method : TBE
# geom :
# 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 (\mathrm{V};\sigma \rightarrow \pi^\star)_ 92.8 0.001 false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) _ 95.1 0.071 false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) _ 98.0 _ false
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)_ 98.9 _ false

14
static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat
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@ -1,14 +0,0 @@
# Molecule : Cyclopropene
# Comment :
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_1 6.7
1 1 A_1 1 1 B_2 6.82
1 1 A_1 1 3 B_2 4.35
1 1 A_1 1 3 B_1 6.43

14
static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat
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@ -1,14 +0,0 @@
# Molecule : Cyclopropene
# Comment :
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_1 6.6
1 1 A_1 1 1 B_2 6.7
1 1 A_1 1 3 B_2 4.38
1 1 A_1 1 3 B_1 6.45

13
static/data/abs/cyclopropene_exp.dat
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@ -1,13 +0,0 @@
# Molecule : Cyclopropene
# Comment :
# code : experimental
# method : experimental
# geom : experimental
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_1 6.45
1 1 A_1 1 1 B_2 7.0
1 1 A_1 1 3 B_2 4.16

18
static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat
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@ -1,18 +0,0 @@
# Molecule : Diazomethane
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 3.1
1 1 A_1 1 1 B_1 5.32
1 1 A_1 2 1 A_1 5.8
1 1 A_1 1 3 A_2 2.84
1 1 A_1 1 3 A_1 4.05
1 1 A_1 1 3 B_1 5.17
1 1 A_1 2 3 A_1 6.83
1 1 A_1 1 1 A'' 0.68

18
static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat
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@ -1,18 +0,0 @@
# Molecule : Diazomethane
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 3.07
1 1 A_1 1 1 B_1 5.45
1 1 A_1 2 1 A_1 5.84
1 1 A_1 1 3 A_2 2.83
1 1 A_1 1 3 A_1 4.03
1 1 A_1 1 3 B_1 5.31
1 1 A_1 2 3 A_1 6.8
1 1 A_1 1 1 A'' 0.68

18
static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat
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@ -1,18 +0,0 @@
# Molecule : Diazomethane
# Comment :
# code : MRCC
# method : CCSDT,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 3.1
1 1 A_1 1 1 B_1 5.35
1 1 A_1 2 1 A_1 5.82
1 1 A_1 1 3 A_2 2.84
1 1 A_1 1 3 A_1 4.04
1 1 A_1 1 3 B_1 5.2
1 1 A_1 2 3 A_1 6.83
1 1 A_1 1 1 A'' 0.67

17
static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat
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@ -1,17 +0,0 @@
# Molecule : Diazomethane
# Comment :
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 3.07
1 1 A_1 1 1 B_1 5.48
1 1 A_1 2 1 A_1 5.86
1 1 A_1 1 3 A_2 2.82
1 1 A_1 1 3 A_1 4.02
1 1 A_1 1 3 B_1 5.34
1 1 A_1 1 1 A'' 0.67

17
static/data/abs/diazomethane_TBE-corr.dat
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@ -1,17 +0,0 @@
# Molecule : Diazomethane
# Comment :
# code :
# method : TBE-corr
# geom :
# 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 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 90.1 _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 3.13 93.8 0.002 false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 91.4 0.21 false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 97.7 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 98.6 _ false
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 3.13 98.0 _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 3.13 98.5 _ false

17
static/data/abs/diazomethane_TBE.dat
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@ -1,17 +0,0 @@
# Molecule : Diazomethane
# Comment :
# code :
# method : TBE
# geom :
# 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 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 90.1 _ false
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 3.14 93.8 0.002 false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 91.4 0.21 false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 97.7 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 98.6 _ false
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 3.14 98.0 _ false
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 3.14 98.5 _ false

18
static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat
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@ -1,18 +0,0 @@
# Molecule : Diazomethane
# Comment :
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 3.09
1 1 A_1 1 1 B_1 5.35
1 1 A_1 2 1 A_1 5.79
1 1 A_1 1 3 A_2 2.81
1 1 A_1 1 3 A_1 4.03
1 1 A_1 1 3 B_1 5.18
1 1 A_1 2 3 A_1 6.81
1 1 A_1 1 1 A'' 0.65

18
static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat
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@ -1,18 +0,0 @@
# Molecule : Diazomethane
# Comment :
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 3.14
1 1 A_1 1 1 B_1 5.54
1 1 A_1 2 1 A_1 5.9
1 1 A_1 1 3 A_2 2.8
1 1 A_1 1 3 A_1 4.05
1 1 A_1 1 3 B_1 5.35
1 1 A_1 2 3 A_1 6.82
1 1 A_1 1 1 A'' 0.71

12
static/data/abs/diazomethane_exp.dat
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@ -1,12 +0,0 @@
# Molecule : Diazomethane
# Comment :
# code : experimental
# method : experimental
# geom : experimental
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 3.14
1 1 A_1 2 1 A_1 5.9

21
static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat
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@ -1,21 +0,0 @@
# Molecule : Dinitrogen
# Comment : Absorption energies of the dinitrogen molecule
# code : Dalton
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi_g 9.33
1 1 A_1 1 1 \Sigma_u^- 9.87
1 1 A_1 1 1 \Delta_u 10.27
1 1 A_1 1 1 \Sigma_g^+ 12.9
1 1 A_1 1 1 \Pi_u 13.17
1 1 A_1 1 1 \Sigma_u^+ 13.09
1 1 A_1 2 1 \Pi_u 13.42
1 1 A_1 1 3 \Sigma_u^+ 7.71
1 1 A_1 1 3 \Pi_g 8.04
1 1 A_1 1 3 \Delta_u 8.87
1 1 A_1 1 3 \Sigma_u^- 9.68

21
static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat
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@ -1,21 +0,0 @@
# Molecule : Dinitrogen
# Comment : Absorption energies of the dinitrogen molecule
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi_g 9.34
1 1 A_1 1 1 \Sigma_u^- 9.88
1 1 A_1 1 1 \Delta_u 10.29
1 1 A_1 1 1 \Sigma_g^+ 13.01
1 1 A_1 1 1 \Pi_u 13.22
1 1 A_1 1 1 \Sigma_u^+ 13.12
1 1 A_1 2 1 \Pi_u 13.49
1 1 A_1 1 3 \Sigma_u^+ 7.68
1 1 A_1 1 3 \Pi_g 8.04
1 1 A_1 1 3 \Delta_u 8.87
1 1 A_1 1 3 \Sigma_u^- 9.68

21
static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat
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@ -1,21 +0,0 @@
# Molecule : Dinitrogen
# Comment : Absorption energies of the dinitrogen molecule
# code : MRCC
# method : CCSDTQP,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi_g 9.41
1 1 A_1 1 1 \Sigma_u^- 10.05
1 1 A_1 1 1 \Delta_u 10.43
1 1 A_1 1 1 \Sigma_g^+ 13.18
1 1 A_1 1 1 \Pi_u 13.13
1 1 A_1 1 1 \Sigma_u^+ 13.11
1 1 A_1 2 1 \Pi_u 13.56
1 1 A_1 1 3 \Sigma_u^+ 7.7
1 1 A_1 1 3 \Pi_g 8.05
1 1 A_1 1 3 \Delta_u 8.96
1 1 A_1 1 3 \Sigma_u^- 9.75

21
static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat
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@ -1,21 +0,0 @@
# Molecule : Dinitrogen
# Comment : Absorption energies of the dinitrogen molecule
# code : MRCC
# method : CCSDTQ,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi_g 9.41
1 1 A_1 1 1 \Sigma_u^- 10.06
1 1 A_1 1 1 \Delta_u 10.43
1 1 A_1 1 1 \Sigma_g^+ 13.18
1 1 A_1 1 1 \Pi_u 13.13
1 1 A_1 1 1 \Sigma_u^+ 13.11
1 1 A_1 2 1 \Pi_u 13.56
1 1 A_1 1 3 \Sigma_u^+ 7.69
1 1 A_1 1 3 \Pi_g 8.05
1 1 A_1 1 3 \Delta_u 8.96
1 1 A_1 1 3 \Sigma_u^- 9.75

20
static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat
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@ -1,20 +0,0 @@
# Molecule : Dinitrogen
# Comment : Absorption energies of the dinitrogen molecule
# code : MRCC
# method : CCSDTQ,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi_g 9.32
1 1 A_1 1 1 \Sigma_u^- 9.88
1 1 A_1 1 1 \Sigma_g^+ 12.97
1 1 A_1 1 1 \Pi_u 13.09
1 1 A_1 1 1 \Sigma_u^+ 13.09
1 1 A_1 2 1 \Pi_u 13.42
1 1 A_1 1 3 \Sigma_u^+ 7.7
1 1 A_1 1 3 \Pi_g 8.02
1 1 A_1 1 3 \Delta_u 8.87
1 1 A_1 1 3 \Sigma_u^- 9.66

19
static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat
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@ -1,19 +0,0 @@
# Molecule : Dinitrogen
# Comment : Absorption energies of the dinitrogen molecule
# code : MRCC
# method : CCSDT,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi_g 9.31
1 1 A_1 1 1 \Sigma_u^- 9.88
1 1 A_1 1 1 \Delta_u 10.28
1 1 A_1 1 1 \Sigma_g^+ 12.89
1 1 A_1 1 1 \Sigma_u^+ 13.09
1 1 A_1 2 1 \Pi_u 13.37
1 1 A_1 1 3 \Sigma_u^+ 7.71
1 1 A_1 1 3 \Pi_g 8.04
1 1 A_1 1 3 \Delta_u 8.87

21
static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat
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@ -1,21 +0,0 @@
# Molecule : Dinitrogen
# Comment : Absorption energies of the dinitrogen molecule
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi_g 9.33
1 1 A_1 1 1 \Sigma_u^- 9.89
1 1 A_1 1 1 \Delta_u 10.3
1 1 A_1 1 1 \Sigma_g^+ 13.0
1 1 A_1 1 1 \Pi_u 13.14
1 1 A_1 1 1 \Sigma_u^+ 13.12
1 1 A_1 2 1 \Pi_u 13.45
1 1 A_1 1 3 \Sigma_u^+ 7.69
1 1 A_1 1 3 \Pi_g 8.03
1 1 A_1 1 3 \Delta_u 8.87
1 1 A_1 1 3 \Sigma_u^- 9.68

21
static/data/abs/dinitrogen_TBE-corr.dat
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@ -1,21 +0,0 @@
# Molecule : Dinitrogen
# Comment :
# code :
# method : TBE-corr
# geom :
# 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 \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) 9.33 97.2 _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 95.9 0.0 false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 9.33 92.2 _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 9.33 82.9 0.229 false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 9.33 92.8 0.296 false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 9.33 87.4 0.0 false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 99.3 _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 98.4 _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 99.3 _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 98.8 _ false

21
static/data/abs/dinitrogen_TBE.dat
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@ -1,21 +0,0 @@
# Molecule : Dinitrogen
# Comment :
# code :
# method : TBE
# geom :
# 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 \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) 9.34 97.2 _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 95.9 0.0 false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 9.34 92.2 _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 9.34 82.9 0.229 false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 9.34 92.8 0.296 false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 9.34 87.4 0.0 false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 99.3 _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 98.4 _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 99.3 _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 98.8 _ false

21
static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat
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@ -1,21 +0,0 @@
# Molecule : Dinitrogen
# Comment : Absorption energies of the dinitrogen molecule
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi_g 9.41
1 1 A_1 1 1 \Sigma_u^- 10.05
1 1 A_1 1 1 \Delta_u 10.43
1 1 A_1 1 1 \Sigma_g^+ 13.18
1 1 A_1 1 1 \Pi_u 13.12
1 1 A_1 1 1 \Sigma_u^+ 13.11
1 1 A_1 2 1 \Pi_u 13.56
1 1 A_1 1 3 \Sigma_u^+ 7.7
1 1 A_1 1 3 \Pi_g 8.05
1 1 A_1 1 3 \Delta_u 8.96
1 1 A_1 1 3 \Sigma_u^- 9.75

21
static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat
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@ -1,21 +0,0 @@
# Molecule : Dinitrogen
# Comment : Absorption energies of the dinitrogen molecule
# code : MRCC
# method : exFCI,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi_g 9.34
1 1 A_1 1 1 \Sigma_u^- 9.92
1 1 A_1 1 1 \Delta_u 10.31
1 1 A_1 1 1 \Sigma_g^+ 12.89
1 1 A_1 1 1 \Pi_u 13.1
1 1 A_1 1 1 \Sigma_u^+ 13.2
1 1 A_1 2 1 \Pi_u 13.7
1 1 A_1 1 3 \Sigma_u^+ 7.74
1 1 A_1 1 3 \Pi_g 8.03
1 1 A_1 1 3 \Delta_u 8.88
1 1 A_1 1 3 \Sigma_u^- 9.66

21
static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat
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@ -1,21 +0,0 @@
# Molecule : Dinitrogen
# Comment : Absorption energies of the dinitrogen molecule
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi_g 9.34
1 1 A_1 1 1 \Sigma_u^- 9.88
1 1 A_1 1 1 \Delta_u 10.29
1 1 A_1 1 1 \Sigma_g^+ 12.98
1 1 A_1 1 1 \Pi_u 13.03
1 1 A_1 1 1 \Sigma_u^+ 13.09
1 1 A_1 2 1 \Pi_u 13.46
1 1 A_1 1 3 \Sigma_u^+ 7.7
1 1 A_1 1 3 \Pi_g 8.01
1 1 A_1 1 3 \Delta_u 8.87
1 1 A_1 1 3 \Sigma_u^ 9.66

20
static/data/abs/dinitrogen_exp.dat
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@ -1,20 +0,0 @@
# Molecule : Dinitrogen
# Comment : Absorption energies of the dinitrogen molecule
# code : experimental
# method : experimental
# geom : experimental
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi_g 9.31
1 1 A_1 1 1 \Sigma_u^- 9.92
1 1 A_1 1 1 \Delta_u 10.27
1 1 A_1 1 1 \Pi_u 12.78
1 1 A_1 1 1 \Sigma_u^+ 12.96
1 1 A_1 2 1 \Pi_u 13.1
1 1 A_1 1 3 \Sigma_u^+ 7.75
1 1 A_1 1 3 \Pi_g 8.04
1 1 A_1 1 3 \Delta_u 8.88
1 1 A_1 1 3 \Sigma_u^- 9.67

16
static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat
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@ -1,16 +0,0 @@
# Molecule : Ethylene
# Comment : Absorption energies of the ethylene molecule
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_{3u} 7.35
1 1 A_1 1 1 B_{1u} 7.91
1 1 A_1 1 1 B_{1g} 8.03
1 1 A_1 1 3 B_{1u} 4.53
1 1 A_1 1 3 B_{3u} 7.24
1 1 A_1 1 3 B_{1g} 7.98

16
static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat
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@ -1,16 +0,0 @@
# Molecule : Ethylene
# Comment : Absorption energies of the ethylene molecule
# code : MRCC
# method : CCSDTQ,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_{3u} 7.3
1 1 A_1 1 1 B_{1u} 7.93
1 1 A_1 1 1 B_{1g} 7.99
1 1 A_1 1 3 B_{1u} 4.54
1 1 A_1 1 3 B_{3u} 7.18
1 1 A_1 1 3 B_{1g} 7.94

16
static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat
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@ -1,16 +0,0 @@
# Molecule : Ethylene
# Comment : Absorption energies of the ethylene molecule
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_{3u} 7.37
1 1 A_1 1 1 B_{1u} 7.92
1 1 A_1 1 1 B_{1g} 8.04
1 1 A_1 1 3 B_{1u} 4.53
1 1 A_1 1 3 B_{3u} 7.25
1 1 A_1 1 3 B_{1g} 7.99

16
static/data/abs/ethylene_TBE-corr.dat
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@ -1,16 +0,0 @@
# Molecule : Ethylene
# Comment :
# code :
# method : TBE-corr
# geom :
# 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_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.44 95.1 0.078 false
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 95.8 0.346 false
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.44 95.3 _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 99.1 _ false
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.44 98.5 _ false
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.44 98.4 _ false

16
static/data/abs/ethylene_TBE.dat
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@ -1,16 +0,0 @@
# Molecule : Ethylene
# Comment :
# code :
# method : TBE
# geom :
# 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_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.4 95.1 0.078 false
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.4 95.8 0.346 false
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.4 95.3 _ false
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.4 99.1 _ false
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.4 98.5 _ false
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.4 98.4 _ false

16
static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat
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@ -1,16 +0,0 @@
# Molecule : Ethylene
# Comment : Absorption energies of the ethylene molecule
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_{3u} 7.31
1 1 A_1 1 1 B_{1u} 7.93
1 1 A_1 1 1 B_{1g} 8.0
1 1 A_1 1 3 B_{1u} 4.55
1 1 A_1 1 3 B_{3u} 7.16
1 1 A_1 1 3 B_{1g} 7.93

13
static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat
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@ -1,13 +0,0 @@
# Molecule : Ethylene
# Comment : Absorption energies of the ethylene molecule
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_{3u} 7.4
1 1 A_1 1 1 B_{1g} 8.07
1 1 A_1 1 3 B_{1u} 4.54

16
static/data/abs/ethylene_exp..dat
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@ -1,16 +0,0 @@
# Molecule : Ethylene
# Comment : Absorption energies of the ethylene molecule
# code : experimental
# method : experimental
# geom : experimental
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_{3u} 7.11
1 1 A_1 1 1 B_{1u} 7.6
1 1 A_1 1 1 B_{1g} 7.8
1 1 A_1 1 3 B_{1u} 4.36
1 1 A_1 1 3 B_{3u} 6.98
1 1 A_1 1 3 B_{1g} 7.79

23
static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat
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@ -1,23 +0,0 @@
# Molecule : Formaldehyde
# Comment : Absorption energies of the formaldehyde molecule
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 3.97
1 1 A_1 1 1 B_2 7.18
1 1 A_1 2 1 B_2 8.07
1 1 A_1 2 1 A_1 8.18
1 1 A_1 2 1 A_2 8.64
1 1 A_1 1 1 B_1 9.19
1 1 A_1 3 1 A_1 9.48
1 1 A_1 1 3 A_2 3.57
1 1 A_1 1 3 A_1 6.05
1 1 A_1 1 3 B_2 7.03
1 1 A_1 2 3 B_2 7.92
1 1 A_1 2 3 A_1 8.08
1 1 A_1 1 3 B_1 8.41

23
static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat
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@ -1,23 +0,0 @@
# Molecule : Formaldehyde
# Comment : Absorption energies of the formaldehyde molecule
# code : MRCC
# method : CCSDTQ,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 4.0
1 1 A_1 1 1 B_2 7.09
1 1 A_1 2 1 B_2 8.04
1 1 A_1 2 1 A_1 8.12
1 1 A_1 2 1 A_2 8.68
1 1 A_1 1 1 B_1 9.3
1 1 A_1 3 1 A_1 9.54
1 1 A_1 1 3 A_2 3.58
1 1 A_1 1 3 A_1 6.09
1 1 A_1 1 3 B_2 6.95
1 1 A_1 2 3 B_2 7.86
1 1 A_1 2 3 A_1 8.0
1 1 A_1 1 3 B_1 8.48

23
static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat
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@ -1,23 +0,0 @@
# Molecule : Formaldehyde
# Comment : Absorption energies of the formaldehyde molecule
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 3.95
1 1 A_1 1 1 B_2 7.16
1 1 A_1 2 1 B_2 8.07
1 1 A_1 2 1 A_1 8.16
1 1 A_1 2 1 A_2 8.61
1 1 A_1 1 1 B_1 9.17
1 1 A_1 3 1 A_1 9.49
1 1 A_1 1 3 A_2 3.56
1 1 A_1 1 3 A_1 6.05
1 1 A_1 1 3 B_2 7.02
1 1 A_1 2 3 B_2 7.9
1 1 A_1 2 3 A_1 8.06
1 1 A_1 1 3 B_1 8.4

23
static/data/abs/formaldehyde_TBE-corr.dat
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@ -1,23 +0,0 @@
# Molecule : Formaldehyde
# Comment :
# code :
# method : TBE-corr
# geom :
# 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 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 91.5 _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 3.97 91.7 0.021 false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3p) 3.97 92.4 0.037 false
1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 3.97 91.9 0.052 false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 3.97 91.7 _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)3.97 90.8 0.001 false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 90.4 0.135 false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.97 98.1 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 99.0 _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 3.97 97.1 _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3p) 3.97 97.4 _ false
1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 3.97 97.2 _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 3.97 97.9 _ false

23
static/data/abs/formaldehyde_TBE.dat
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@ -1,23 +0,0 @@
# Molecule : Formaldehyde
# Comment :
# code :
# method : TBE
# geom :
# 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 (\mathrm{V}; n \rightarrow \pi^\star) 3.98 91.5 _ false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 3.98 91.7 0.021 false
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3p) 3.98 92.4 0.037 false
1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 3.98 91.9 0.052 false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 3.98 91.7 _ false
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)3.98 90.8 0.001 false
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 90.4 0.135 false
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.98 98.1 _ false
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 99.0 _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 3.98 97.1 _ false
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3p) 3.98 97.4 _ false
1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 3.98 97.2 _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 3.98 97.9 _ false

23
static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat
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@ -1,23 +0,0 @@
# Molecule : Formaldehyde
# Comment : Absorption energies of the formaldehyde molecule
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 3.99
1 1 A_1 1 1 B_2 7.11
1 1 A_1 2 1 B_2 8.04
1 1 A_1 2 1 A_1 8.12
1 1 A_1 2 1 A_2 8.65
1 1 A_1 1 1 B_1 9.29
1 1 A_1 3 1 A_1 9.53
1 1 A_1 1 3 A_2 3.58
1 1 A_1 1 3 A_1 6.1
1 1 A_1 1 3 B_2 6.95
1 1 A_1 2 3 B_2 7.87
1 1 A_1 2 3 A_1 8.01
1 1 A_1 1 3 B_1 8.48

23
static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat
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@ -1,23 +0,0 @@
# Molecule : Formaldehyde
# Comment : Absorption energies of the formaldehyde molecule
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 3.98
1 1 A_1 1 1 B_2 7.23
1 1 A_1 2 1 B_2 8.13
1 1 A_1 2 1 A_1 8.23
1 1 A_1 2 1 A_2 8.67
1 1 A_1 1 1 B_1 9.22
1 1 A_1 3 1 A_1 9.43
1 1 A_1 1 3 A_2 3.58
1 1 A_1 1 3 A_1 6.06
1 1 A_1 1 3 B_2 7.06
1 1 A_1 2 3 B_2 7.94
1 1 A_1 2 3 A_1 8.1
1 1 A_1 1 3 B_1 8.42

20
static/data/abs/formaldehyde_exp..dat
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@ -1,20 +0,0 @@
# Molecule : Formaldehyde
# Comment : Absorption energies of the formaldehyde molecule
# code : experimental
# method : experimental
# geom : experimental
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 4.07
1 1 A_1 1 1 B_2 7.11
1 1 A_1 2 1 B_2 7.97
1 1 A_1 2 1 A_1 8.14
1 1 A_1 2 1 A_2 8.37
1 1 A_1 1 3 A_2 3.5
1 1 A_1 1 3 A_1 5.86
1 1 A_1 1 3 B_2 6.83
1 1 A_1 2 3 B_2 7.79
1 1 A_1 2 3 A_1 7.96

16
static/data/abs/formamide_CC3_aug-cc-pVDZ.dat
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@ -1,16 +0,0 @@
# Molecule : Formamide
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A'' 5.71
1 1 A_1 1 1 A' 6.65
1 1 A_1 2 1 A' 7.63
1 1 A_1 3 1 A' 7.31
1 1 A_1 1 3 A'' 5.42
1 1 A_1 1 3 A' 5.83

16
static/data/abs/formamide_CC3_aug-cc-pVTZ.dat
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@ -1,16 +0,0 @@
# Molecule : Formamide
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A'' 5.66
1 1 A_1 1 1 A' 6.74
1 1 A_1 2 1 A' 7.62
1 1 A_1 3 1 A' 7.4
1 1 A_1 1 3 A'' 5.38
1 1 A_1 1 3 A' 5.82

16
static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat
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@ -1,16 +0,0 @@
# Molecule : Formamide
# Comment :
# code : MRCC
# method : CCSDT,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A'' 5.68
1 1 A_1 1 1 A' 6.64
1 1 A_1 2 1 A' 7.62
1 1 A_1 3 1 A' 7.29
1 1 A_1 1 3 A'' 5.39
1 1 A_1 1 3 A' 5.81

13
static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat
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@ -1,13 +0,0 @@
# Molecule : Formamide
# Comment :
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A'' 5.63
1 1 A_1 1 1 A' 6.74
1 1 A_1 3 1 A' 7.38

16
static/data/abs/formamide_TBE-corr.dat
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@ -1,16 +0,0 @@
# Molecule : Formamide
# Comment :
# code :
# method : TBE-corr
# geom :
# 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'' (\mathrm{V};n \rightarrow \pi^\star) 5.63 90.8 0.0 false
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 5.63 88.6 0.001 false
1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 89.3 0.251 false
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3p) 5.63 89.6 0.111 false
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.63 97.7 _ false
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 98.2 _ false

16
static/data/abs/formamide_TBE.dat
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@ -1,16 +0,0 @@
# Molecule : Formamide
# Comment :
# code :
# method : TBE
# geom :
# 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'' (\mathrm{V};n \rightarrow \pi^\star) _ 90.8 0.0 false
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) _ 88.6 0.001 false
1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) _ 89.3 0.251 false
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3p) _ 89.6 0.111 false
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) _ 97.7 _ false
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) _ 98.2 _ false

15
static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat
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@ -1,15 +0,0 @@
# Molecule : Formamide
# Comment :
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A'' 5.7
1 1 A_1 1 1 A' 6.67
1 1 A_1 2 1 A' 7.64
1 1 A_1 1 3 A'' 5.42
1 1 A_1 1 3 A' 5.82

14
static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat
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@ -1,14 +0,0 @@
# Molecule : Formamide
# Comment :
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A'' 5.7
1 1 A_1 2 1 A' 7.63
1 1 A_1 1 3 A'' 5.4
1 1 A_1 1 3 A' 5.7

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