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Add data for hydrogen chloride absorption
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static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat
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static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat
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# Molecule : Hydrogen chloride
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# Comment : Absorption energies of the hydrogen chloride 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 \Pi 7.82
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static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat
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static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat
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# Molecule : Hydrogen chloride
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# Comment : Absorption energies of the hydrogen chloride 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 \Pi 7.89
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static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat
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static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat
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# Molecule : Hydrogen chloride
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# Comment : Absorption energies of the hydrogen chloride 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 \Pi 7.84
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static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat
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static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat
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# Molecule : Hydrogen chloride
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# Comment : Absorption energies of the hydrogen chloride 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 \Pi 7.82
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static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat
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static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat
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# Molecule : Hydrogen chloride
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# Comment : Absorption energies of the hydrogen chloride 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 \Pi 7.82
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static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat
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static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat
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# Molecule : Hydrogen chloride
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# Comment : Absorption energies of the hydrogen chloride 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 \Pi 7.84
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static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat
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static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat
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# Molecule : Hydrogen chloride
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# Comment : Absorption energies of the hydrogen chloride 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 \Pi 7.81
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static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat
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static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat
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@ -0,0 +1,11 @@
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# Molecule : Hydrogen chloride
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# Comment : Absorption energies of the hydrogen chloride 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 \Pi 7.88
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static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat
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static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat
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@ -0,0 +1,11 @@
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# Molecule : Hydrogen chloride
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# Comment : Absorption energies of the hydrogen chloride 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 \Pi 7.83
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static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat
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static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat
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@ -0,0 +1,11 @@
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# Molecule : Hydrogen chloride
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# Comment : Absorption energies of the hydrogen chloride 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 \Pi 7.82
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static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat
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static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat
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@ -0,0 +1,11 @@
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# Molecule : Hydrogen chloride
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# Comment : Absorption energies of the hydrogen chloride 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 \Pi 7.88
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static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat
Normal file
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static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat
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@ -0,0 +1,11 @@
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# Molecule : Hydrogen chloride
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# Comment : Absorption energies of the hydrogen chloride 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 \Pi 7.84
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