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Add acetylene files

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Mickaël Véril 2019-11-13 17:07:32 +01:00
parent e3733211fc
commit 07ae4c67e2
11 changed files with 149 additions and 0 deletions
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static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat Normal file
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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)
####################### ####################### ###############
# Spin Number Symm Spin Number 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

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static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat Normal file
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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)
####################### ####################### ###############
# Spin Number Symm Spin Number 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

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static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat Normal file
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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)
####################### ####################### ###############
# Spin Number Symm Spin Number 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

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static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat Normal file
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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)
####################### ####################### ###############
# Spin Number Symm Spin Number 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

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static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat Normal file
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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)
####################### ####################### ###############
# Spin Number Symm Spin Number 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

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static/data/abs/acetylene_exp.dat Normal file
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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)
####################### ####################### ###############
# Spin Number Symm Spin Number 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

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static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Acetylene
# Comment : Fluorescence energies of the acetylene molecule
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom :
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_fluo
1 1 A_1 1 1 A_u 3.64
1 1 A_1 1 1 A_2 3.84

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static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat Normal file
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# Molecule : Acetylene
# Comment : Fluorescence energies of the acetylene molecule
# code : MRCC
# method : CCSDTQ,aug-cc-pVDZ
# geom :
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_fluo
1 1 A_1 1 1 A_u 3.7
1 1 A_1 1 1 A_2 3.93

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static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Acetylene
# Comment : Fluorescence energies of the acetylene molecule
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom :
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_fluo
1 1 A_1 1 1 A_u 3.66
1 1 A_1 1 1 A_2 3.86

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static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat Normal file
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# Molecule : Acetylene
# Comment : Fluorescence energies of the acetylene molecule
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom :
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_fluo
1 1 A_1 1 1 A_u 3.71
1 1 A_1 1 1 A_2 3.93

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static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat Normal file
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# Molecule : Acetylene
# Comment : Fluorescence energies of the acetylene molecule
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom :
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_fluo
1 1 A_1 1 1 A_u 3.64
1 1 A_1 1 1 A_2 3.85