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Add aug-cc-pVQZ for water

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Mickaël Véril 2019-09-30 18:13:12 +02:00
parent 856e6072d4
commit b84050615d
3 changed files with 48 additions and 0 deletions
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static/data/abs/water_CC3_aug-cc-pVQZ.dat Normal file
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# Molecule : Water
# Comment : Absorption energies of the water 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 B_1 7.65
1 1 A_1 1 1 A_2 9.43
1 1 A_1 1 2 A_1 10.00
1 1 A_1 1 3 B_1 7.28
1 1 A_1 3 1 A_2 9.26
1 1 A_1 3 1 A_1 9.56

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static/data/abs/water_CCSDT_aug-cc-pVQZ.dat Normal file
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# Molecule : Water
# Comment : Absorption energies of the water 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 B_1 7.64
1 1 A_1 1 1 A_2 9.41
1 1 A_1 1 2 A_1 9.98
1 1 A_1 1 3 B_1 7.26
1 1 A_1 3 1 A_2 9.25
1 1 A_1 3 1 A_1 9.54

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static/data/abs/water_exFCI_aug-cc-pVQZ.dat Normal file
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# Molecule : Water
# Comment : Absorption energies of the water 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 B_1 7.68
1 1 A_1 1 1 A_2 9.46
1 1 A_1 1 2 A_1 10.02
1 1 A_1 1 3 B_1 7.30
1 1 A_1 3 1 A_2 9.28
1 1 A_1 3 1 A_1 9.58