Différences entre les versions de « VBFile 4-2 »
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(Replaced content with ' return to Tutorial n°4') |
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[[VBTutorial4| return to Tutorial n°4]] | [[VBTutorial4| return to Tutorial n°4]] | ||
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| + | <pre> | ||
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| + | |||
| + | $CONTRL ICHARG=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 | ||
| + | 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 | ||
| + | |||
| + | |||
| + | |||
| + | $CONTRL ICHARG=1 MULT=1 SCFTYP=RHF RUNTYP=OPTIMIZE $END | ||
| + | $DFT DFTTYP=B3LYP $END | ||
| + | $BLW NBLOCK=2 ITER=80 $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 cation using 6-31G | ||
| + | C1 | ||
| + | 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 | ||
| + | $BLWDAT | ||
| + | 2 8 0 | ||
| + | 3 7 13 14 18 22 28 29 | ||
| + | 20 47 -1 | ||
| + | $END | ||
Version du 14 juin 2012 à 15:30
$CONTRL ICHARG=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 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 $CONTRL ICHARG=1 MULT=1 SCFTYP=RHF RUNTYP=OPTIMIZE $END $DFT DFTTYP=B3LYP $END $BLW NBLOCK=2 ITER=80 $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 cation using 6-31G C1 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 $BLWDAT 2 8 0 3 7 13 14 18 22 28 29 20 47 -1 $END