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Add hydrogen sulfide absorption files
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static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat
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static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat
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# Molecule : Hydrogen sulfide
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# Comment : Absorption energies of the hydrogen sulfide molecule
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# code : Dalton
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# method : CC3,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ############
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# Spin Number Symm Spin Number Symm E_abs
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1 1 A_1 1 1 A_2 6.29
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1 1 A_1 1 1 B_1 6.10
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1 1 A_1 3 1 A_2 5.91
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1 1 A_1 3 1 B_1 5.75
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static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat
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static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat
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# Molecule : Hydrogen sulfide
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# Comment : Absorption energies of the hydrogen sulfide molecule
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# code : Dalton
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# method : CC3,aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ############
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# Spin Number Symm Spin Number Symm E_abs
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1 1 A_1 1 1 A_2 6.16
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1 1 A_1 1 1 B_1 6.29
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1 1 A_1 3 1 A_2 5.80
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1 1 A_1 3 1 B_1 5.93
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14
static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat
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static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat
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# Molecule : Hydrogen sulfide
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# Comment : Absorption energies of the hydrogen sulfide molecule
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# code : Dalton
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# method : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ############
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# Spin Number Symm Spin Number Symm E_abs
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1 1 A_1 1 1 A_2 6.19
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1 1 A_1 1 1 B_1 6.24
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1 1 A_1 3 1 A_2 5.82
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1 1 A_1 3 1 B_1 5.88
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14
static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat
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static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat
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# Molecule : Hydrogen sulfide
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# Comment : Absorption energies of the hydrogen sulfide molecule
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# code : MRCC
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# method : CCSDTQP,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ############
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# Spin Number Symm Spin Number Symm E_abs
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1 1 A_1 1 1 A_2 6.29
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1 1 A_1 1 1 B_1 6.10
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1 1 A_1 3 1 A_2 5.90
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1 1 A_1 3 1 B_1 5.75
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static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat
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static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat
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# Molecule : Hydrogen sulfide
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# Comment : Absorption energies of the hydrogen sulfide molecule
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# code : MRCC
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# method : CCSDTQ,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ############
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# Spin Number Symm Spin Number Symm E_abs
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1 1 A_1 1 1 A_2 6.29
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1 1 A_1 1 1 B_1 6.10
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1 1 A_1 3 1 A_2 5.90
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1 1 A_1 3 1 B_1 5.75
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14
static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat
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static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat
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# Molecule : Hydrogen sulfide
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# Comment : Absorption energies of the hydrogen sulfide molecule
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# code : MRCC
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# method : CCSDTQ,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ############
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# Spin Number Symm Spin Number Symm E_abs
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1 1 A_1 1 1 A_2 6.18
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1 1 A_1 1 1 B_1 6.24
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1 1 A_1 3 1 A_2 5.81
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1 1 A_1 3 1 B_1 5.88
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14
static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat
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static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat
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# Molecule : Hydrogen sulfide
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# Comment : Absorption energies of the hydrogen sulfide molecule
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# code : MRCC
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# method : CCSDT,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ############
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# Spin Number Symm Spin Number Symm E_abs
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1 1 A_1 1 1 A_2 6.29
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1 1 A_1 1 1 B_1 6.10
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1 1 A_1 3 1 A_2 5.90
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1 1 A_1 3 1 B_1 5.75
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14
static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat
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static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat
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# Molecule : Hydrogen sulfide
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# Comment : Absorption energies of the hydrogen sulfide molecule
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# code : MRCC
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# method : CCSDT,aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ############
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# Spin Number Symm Spin Number Symm E_abs
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1 1 A_1 1 1 A_2 6.15
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1 1 A_1 1 1 B_1 6.29
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1 1 A_1 3 1 A_2 5.79
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1 1 A_1 3 1 B_1 5.93
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14
static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat
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14
static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat
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@ -0,0 +1,14 @@
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# Molecule : Hydrogen sulfide
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# Comment : Absorption energies of the hydrogen sulfide molecule
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# code : MRCC
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# method : CCSDT,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ############
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# Spin Number Symm Spin Number Symm E_abs
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1 1 A_1 1 1 A_2 6.18
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1 1 A_1 1 1 B_1 6.24
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1 1 A_1 3 1 A_2 5.81
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1 1 A_1 3 1 B_1 5.88
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14
static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat
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static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat
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# Molecule : Hydrogen sulfide
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# Comment : Absorption energies of the hydrogen sulfide molecule
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# code : MRCC
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# method : exFCI,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ############
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# Spin Number Symm Spin Number Symm E_abs
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1 1 A_1 1 1 A_2 6.29
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1 1 A_1 1 1 B_1 6.10
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1 1 A_1 3 1 A_2 5.90
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1 1 A_1 3 1 B_1 5.75
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14
static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat
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14
static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVQZ.dat
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# Molecule : Hydrogen sulfide
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# Comment : Absorption energies of the hydrogen sulfide molecule
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# code : MRCC
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# method : exFCI,aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ############
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# Spin Number Symm Spin Number Symm E_abs
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1 1 A_1 1 1 A_2 6.15
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1 1 A_1 1 1 B_1 6.29
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1 1 A_1 3 1 A_2 5.79
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1 1 A_1 3 1 B_1 5.93
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14
static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat
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14
static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVTZ.dat
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@ -0,0 +1,14 @@
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# Molecule : Hydrogen sulfide
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# Comment : Absorption energies of the hydrogen sulfide molecule
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# code : MRCC
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# method : exFCI,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ############
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# Spin Number Symm Spin Number Symm E_abs
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1 1 A_1 1 1 A_2 6.18
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1 1 A_1 1 1 B_1 6.24
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1 1 A_1 3 1 A_2 5.81
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1 1 A_1 3 1 B_1 5.89
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static/data/abs/hydrogen_sulfide_exp.dat
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static/data/abs/hydrogen_sulfide_exp.dat
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# Molecule : Hydrogen sulfide
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# Comment : Absorption energies of the hydrogen sulfide molecule from experimental datas
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# code : experimental
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# method : experimental
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# geom : experimental
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ############
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# Spin Number Symm Spin Number Symm E_abs
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1 1 A_1 1 1 B_1 6.24
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