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Add missing coode for ethylene

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Mickaël Véril 2019-11-17 14:49:11 +01:00
parent 98f751b430
commit c69cac1b61
4 changed files with 4 additions and 4 deletions
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2
static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ethylene # Molecule : Ethylene
# Comment : Absorption energies of the ethylene molecule # Comment : Absorption energies of the ethylene molecule
# code : # code : MRCC
# method : CCSDTQ,aug-cc-pVDZ # method : CCSDTQ,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

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static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ethylene # Molecule : Ethylene
# Comment : Absorption energies of the ethylene molecule # Comment : Absorption energies of the ethylene molecule
# code : # code : MRCC
# method : CCSDT,aug-cc-pVTZ # method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

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static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ethylene # Molecule : Ethylene
# Comment : Absorption energies of the ethylene molecule # Comment : Absorption energies of the ethylene molecule
# code : # code : MRCC
# method : exFCI,aug-cc-pVDZ # method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406

2
static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat
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@ -1,6 +1,6 @@
# Molecule : Ethylene # Molecule : Ethylene
# Comment : Absorption energies of the ethylene molecule # Comment : Absorption energies of the ethylene molecule
# code : # code : MRCC
# method : exFCI,aug-cc-pVTZ # method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406