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Add hydrogen sulfide absorption files

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Mickaël Véril 2019-09-30 18:26:32 +02:00
parent b84050615d
commit e44bb822fd
13 changed files with 179 additions and 0 deletions
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static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Hydrogen sulfide
# Comment : Absorption energies of the hydrogen sulfide 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)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.29
1 1 A_1 1 1 B_1 6.10
1 1 A_1 3 1 A_2 5.91
1 1 A_1 3 1 B_1 5.75

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static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat Normal file
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# Molecule : Hydrogen sulfide
# Comment : Absorption energies of the hydrogen sulfide 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)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.16
1 1 A_1 1 1 B_1 6.29
1 1 A_1 3 1 A_2 5.80
1 1 A_1 3 1 B_1 5.93

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static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Hydrogen sulfide
# Comment : Absorption energies of the hydrogen sulfide 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)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.19
1 1 A_1 1 1 B_1 6.24
1 1 A_1 3 1 A_2 5.82
1 1 A_1 3 1 B_1 5.88

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static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat Normal file
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# Molecule : Hydrogen sulfide
# Comment : Absorption energies of the hydrogen sulfide 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)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.29
1 1 A_1 1 1 B_1 6.10
1 1 A_1 3 1 A_2 5.90
1 1 A_1 3 1 B_1 5.75

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static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat Normal file
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# Molecule : Hydrogen sulfide
# Comment : Absorption energies of the hydrogen sulfide 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)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.29
1 1 A_1 1 1 B_1 6.10
1 1 A_1 3 1 A_2 5.90
1 1 A_1 3 1 B_1 5.75

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static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat Normal file
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# Molecule : Hydrogen sulfide
# Comment : Absorption energies of the hydrogen sulfide 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)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.18
1 1 A_1 1 1 B_1 6.24
1 1 A_1 3 1 A_2 5.81
1 1 A_1 3 1 B_1 5.88

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static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Hydrogen sulfide
# Comment : Absorption energies of the hydrogen sulfide 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)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.29
1 1 A_1 1 1 B_1 6.10
1 1 A_1 3 1 A_2 5.90
1 1 A_1 3 1 B_1 5.75

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static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat Normal file
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# Molecule : Hydrogen sulfide
# Comment : Absorption energies of the hydrogen sulfide 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)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.15
1 1 A_1 1 1 B_1 6.29
1 1 A_1 3 1 A_2 5.79
1 1 A_1 3 1 B_1 5.93

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static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Hydrogen sulfide
# Comment : Absorption energies of the hydrogen sulfide 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)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.18
1 1 A_1 1 1 B_1 6.24
1 1 A_1 3 1 A_2 5.81
1 1 A_1 3 1 B_1 5.88

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static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat Normal file
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# Molecule : Hydrogen sulfide
# Comment : Absorption energies of the hydrogen sulfide 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)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.29
1 1 A_1 1 1 B_1 6.10
1 1 A_1 3 1 A_2 5.90
1 1 A_1 3 1 B_1 5.75

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static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat Normal file
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# Molecule : Hydrogen sulfide
# Comment : Absorption energies of the hydrogen sulfide 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)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.15
1 1 A_1 1 1 B_1 6.29
1 1 A_1 3 1 A_2 5.79
1 1 A_1 3 1 B_1 5.93

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static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat Normal file
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# Molecule : Hydrogen sulfide
# Comment : Absorption energies of the hydrogen sulfide 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)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 6.18
1 1 A_1 1 1 B_1 6.24
1 1 A_1 3 1 A_2 5.81
1 1 A_1 3 1 B_1 5.89

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static/data/abs/hydrogen_sulfide_exp.dat Normal file
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# Molecule : Hydrogen sulfide
# Comment : Absorption energies of the hydrogen sulfide molecule from experimental datas
# code : experimental
# method : experimental
# geom : experimental
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_1 6.24