Différences entre les versions de « VBFile 4-2 »
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| Ligne 6 : | Ligne 6 : | ||
:::::::::::::::::::::::::::: | :::::::::::::::::::::::::::: | ||
| − | $CONTRL ICHARG=1 SCFTYP=RHF RUNTYP=OPTIMIZE $END | + | $CONTRL ICHARG=1 MULT=1 SCFTYP=RHF RUNTYP=OPTIMIZE $END |
$DFT DFTTYP=B3LYP $END | $DFT DFTTYP=B3LYP $END | ||
$SCF DIRSCF=.FALSE. FDIFF=.FALSE. $END | $SCF DIRSCF=.FALSE. FDIFF=.FALSE. $END | ||
Version du 27 juin 2012 à 14:40
:::::::::::::::::::::::::::: allyl-cation.inp :::::::::::::::::::::::::::: $CONTRL ICHARG=1 MULT=1 SCFTYP=RHF RUNTYP=OPTIMIZE $END $DFT DFTTYP=B3LYP $END $SCF DIRSCF=.FALSE. FDIFF=.FALSE. $END $SYSTEM TIMLIM=600000 MEMORY=10000000 $END $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END $GUESS GUESS=HUCKEL $END $DATA Allyl radical using 6-31G(d) C1 1 C 6.0 0.000000 -1.247077 -0.232264 C 6.0 0.000000 0.000000 0.487736 C 6.0 0.000000 1.247077 -0.232264 H 1.0 0.000000 -2.191044 0.312736 H 1.0 0.000000 -1.792077 -1.176231 H 1.0 0.000000 0.000000 1.587736 H 1.0 0.000000 2.191044 0.312736 H 1.0 0.000000 1.792077 -1.176231 $end :::::::::::::::::::::::::::: allyl-cation-I.inp :::::::::::::::::::::::::::: ... $BLW NBLOCK=2 ITER=80 $END ... $BLWDAT 2 8 0 3 7 13 14 18 22 28 29 20 47 -1 $END