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Add acetylene files
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static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat
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static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat
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# Molecule : Acetylene
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# Comment : Absorption energies of the acetylene 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 \Sigma_u^- 7.09
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1 1 A_1 1 1 \Delta_u 7.42
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1 1 A_1 1 3 \Sigma_u^+ 5.5
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1 1 A_1 1 3 \Delta_u 6.4
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1 1 A_1 1 3 \Sigma_u^- 7.07
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static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat
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static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat
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# Molecule : Acetylene
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# Comment : Absorption energies of the acetylene 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 \Sigma_u^- 7.21
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1 1 A_1 1 1 \Delta_u 7.52
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1 1 A_1 1 3 \Sigma_u^+ 5.5
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1 1 A_1 1 3 \Delta_u 6.46
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1 1 A_1 1 3 \Sigma_u^- 7.14
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static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat
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static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat
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# Molecule : Acetylene
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# Comment : Absorption energies of the acetylene 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 \Sigma_u^- 7.09
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1 1 A_1 1 1 \Delta_u 7.43
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1 1 A_1 1 3 \Sigma_u^+ 5.51
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1 1 A_1 1 3 \Delta_u 6.39
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static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat
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static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat
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# Molecule : Acetylene
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# Comment : Absorption energies of the acetylene 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 \Sigma_u^- 7.2
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1 1 A_1 1 1 \Delta_u 7.51
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1 1 A_1 1 3 \Sigma_u^+ 5.5
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1 1 A_1 1 3 \Delta_u 6.46
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1 1 A_1 1 3 \Sigma_u^- 7.14
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static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat
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static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat
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# Molecule : Acetylene
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# Comment : Absorption energies of the acetylene 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 \Sigma_u^- 7.1
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1 1 A_1 1 1 \Delta_u 7.44
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1 1 A_1 1 3 \Sigma_u^+ 5.53
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1 1 A_1 1 3 \Delta_u 6.4
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1 1 A_1 1 3 \Sigma_u^- 7.08
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static/data/abs/acetylene_exp.dat
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static/data/abs/acetylene_exp.dat
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# Molecule : Acetylene
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# Comment : Absorption energies of the acetylene molecule
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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 \Sigma_u^- 7.1
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1 1 A_1 1 1 \Delta_u 7.2
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1 1 A_1 1 3 \Sigma_u^+ 5.2
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1 1 A_1 1 3 \Delta_u 6.0
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1 1 A_1 1 3 \Sigma_u^- 7.1
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static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat
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static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat
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# Molecule : Acetylene
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# Comment : Fluorescence energies of the acetylene molecule
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# code : Dalton
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# method : CC3,aug-cc-pVTZ
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# geom :
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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_fluo
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1 1 A_1 1 1 A_u 3.64
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1 1 A_1 1 1 A_2 3.84
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static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat
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static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat
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# Molecule : Acetylene
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# Comment : Fluorescence energies of the acetylene molecule
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# code : MRCC
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# method : CCSDTQ,aug-cc-pVDZ
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# geom :
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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_fluo
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1 1 A_1 1 1 A_u 3.7
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1 1 A_1 1 1 A_2 3.93
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static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat
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static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat
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# Molecule : Acetylene
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# Comment : Fluorescence energies of the acetylene molecule
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# code : MRCC
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# method : CCSDT,aug-cc-pVTZ
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# geom :
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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_fluo
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1 1 A_1 1 1 A_u 3.66
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1 1 A_1 1 1 A_2 3.86
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static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat
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static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat
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# Molecule : Acetylene
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# Comment : Fluorescence energies of the acetylene molecule
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# code : MRCC
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# method : exFCI,aug-cc-pVDZ
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# geom :
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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_fluo
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1 1 A_1 1 1 A_u 3.71
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1 1 A_1 1 1 A_2 3.93
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static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat
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static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat
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# Molecule : Acetylene
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# Comment : Fluorescence energies of the acetylene molecule
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# code : MRCC
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# method : exFCI,aug-cc-pVTZ
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# geom :
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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_fluo
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1 1 A_1 1 1 A_u 3.64
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1 1 A_1 1 1 A_2 3.85
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