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Rename and and fix comment

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Mickaël Véril 2019-09-27 10:50:41 +02:00
parent f27fcf013e
commit cb6f790e5d
3 changed files with 13 additions and 13 deletions
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0
static/data/abs/water_aug-cc-pVDZ.dat → static/data/abs/water_CC3_aug-cc-pVDZ.dat
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12
static/data/fluo/water_aug-cc-pVQZ_CCSD.dat → static/data/fluo/water_CCSD_aug-cc-pVQZ.dat
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@ -1,9 +1,9 @@
# Molecule : Water # Molecule : Water
# Comment : 0-0 energies of the water molecule # Comment : Fluorescence energies of the water molecule
# code : Molpro # code : Molpro
# method : CCSD,aug-cc-pVQZ # method : CCSD,aug-cc-pVQZ
# geom : CC2,cc-pVDZ # geom : CC2,cc-pVDZ
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV) # Initial state Final state Energies (eV)
####################### ####################### ############# ####################### ####################### #############

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static/data/zpe/water_6-31pGs_B3LYP.dat → static/data/zpe/water_B3LYP_6-31pGs.dat
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@ -1,10 +1,10 @@
# Molecule : Water # Molecule : Water
# Comment : 0-0 energies of the water molecule # Comment : Delta ZPE energies of the water molecule
# code : Gaussian16 # code : Gaussian16
# GS : CC3,aug-cc-pVTZ # GS : CC3,aug-cc-pVTZ
# ES : CC2,cc-pVDZ # ES : CC2,cc-pVDZ
# method : B3LYP,6-31+G* # method : B3LYP,6-31+G*
# DOI : 10.1021/acs.jctc.8b00406 # DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV) # Initial state Final state Energies (eV)
####################### ####################### ############### ####################### ####################### ###############