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Add ammonia abs data

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Mickaël Véril 2019-10-07 17:51:12 +02:00
parent fd63705670
commit 2a261ad978
13 changed files with 191 additions and 0 deletions
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static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Ammonia
# Comment : Absorption energies of the ammonia 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 6.46
1 1 A_1 1 1 E 8.06
1 1 A_1 1 2 A_1 9.66
1 1 A_1 1 2 A_2 10.40
1 1 A_1 3 1 A_3 6.18

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static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat Normal file
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# Molecule : Ammonia
# Comment : Absorption energies of the ammonia 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 6.61
1 1 A_1 1 1 E 8.18
1 1 A_1 1 2 A_1 9.11
1 1 A_1 1 2 A_2 9.77
1 1 A_1 3 1 A_2 6.33

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static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Ammonia
# Comment : Absorption energies of the ammonia 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 6.57
1 1 A_1 1 1 E 8.15
1 1 A_1 1 2 A_1 9.32
1 1 A_1 1 2 A_2 9.95
1 1 A_1 3 1 A_2 6.29

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static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat Normal file
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# Molecule : Ammonia
# Comment : Absorption energies of the ammonia 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 6.48
1 1 A_1 1 1 E 8.08
1 1 A_1 1 2 A_1 9.68
1 1 A_1 1 2 A_2 10.41
1 1 A_1 3 1 A_2 6.19

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static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat Normal file
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# Molecule : Ammonia
# Comment : Absorption energies of the ammonia 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 6.48
1 1 A_1 1 1 E 8.08
1 1 A_1 1 2 A_1 9.68
1 1 A_1 1 2 A_2 10.41
1 1 A_1 3 1 A_2 6.19

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static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat Normal file
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# Molecule : Ammonia
# Comment : Absorption energies of the ammonia 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 6.59
1 1 A_1 1 1 E 8.16
1 1 A_1 3 1 A_2 6.30

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static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Ammonia
# Comment : Absorption energies of the ammonia 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 6.46
1 1 A_1 1 1 E 8.06
1 1 A_1 1 2 A_1 9.66
1 1 A_1 1 2 A_2 10.39
1 1 A_1 3 1 A_2 6.18

15
static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat Normal file
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# Molecule : Ammonia
# Comment : Absorption energies of the ammonia 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 6.61
1 1 A_1 1 1 E 8.17
1 1 A_1 1 2 A_1 9.10
1 1 A_1 1 2 A_2 9.77
1 1 A_1 3 1 A_2 6.33

15
static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Ammonia
# Comment : Absorption energies of the ammonia 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 6.57
1 1 A_1 1 1 E 8.14
1 1 A_1 1 2 A_1 9.31
1 1 A_1 1 2 A_2 9.94
1 1 A_1 3 1 A_2 6.29

15
static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat Normal file
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# Molecule : Ammonia
# Comment : Absorption energies of the ammonia 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 6.48
1 1 A_1 1 1 E 8.08
1 1 A_1 1 2 A_1 9.68
1 1 A_1 1 2 A_2 10.41
1 1 A_1 3 1 A_2 6.19

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static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat Normal file
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# Molecule : Ammonia
# Comment : Absorption energies of the ammonia 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 6.64
1 1 A_1 1 1 E 8.22
1 1 A_1 1 2 A_1 9.14
1 1 A_1 3 1 A_2 6.35

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static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat Normal file
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# Molecule : Ammonia
# Comment : Absorption energies of the ammonia 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 6.59
1 1 A_1 1 1 E 8.16
1 1 A_1 1 2 A_1 9.33
1 1 A_1 1 2 A_2 9.96
1 1 A_1 3 1 A_2 6.31

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static/data/abs/ammonia_exp.dat Normal file
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# Molecule : Ammonia
# Comment : Absorption energies of the ammonia 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 A_2 6.38
1 1 A_1 1 1 E 7.90
1 1 A_1 1 2 A_1 8.14
1 1 A_1 3 1 A_2 6.02