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Merge branch 'master' into QUEST5

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Mickaël Véril 2020-08-07 17:38:00 +02:00
commit 98de69dcd7
3 changed files with 10 additions and 10 deletions
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6
static/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat
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@ -1,9 +1,9 @@
# Molecule : Cyclopropenone
# Comment :
# code :
# code : CFOUR
# method : CC3,aug-cc-pVDZ
# geom :
# DOI :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############

6
static/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat
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@ -1,9 +1,9 @@
# Molecule : Cyclopropenone
# Comment :
# code :
# code : CFOUR
# method : CCSDT,aug-cc-pVDZ
# geom :
# DOI :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############

8
static/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat
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@ -1,9 +1,9 @@
# Molecule : Cyclopropenone
# Comment :
# code :
# method : CCSDT,aug-cc-pVTZ
# geom :
# DOI :
# code : CFOUR
# method : CCSDT,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############