Différences entre les versions de « VBFile 4-1 »
Aller à la navigation
Aller à la recherche
| Ligne 1 : | Ligne 1 : | ||
[[VBTutorial4| return to Tutorial n°4]] | [[VBTutorial4| return to Tutorial n°4]] | ||
| + | benzene.inp | ||
| − | + | $CONTRL DFTTYP=B3LYP ICHARG=0 SCFTYP=RHF RUNTYP=OPTIMIZE $END | |
| + | $SYSTEM TIMLIM=600000 MEMORY=10000000 $END | ||
| + | $basis gbasis=n311 ngauss=6 npfunc=0 ndfunc=1 DIFFSP=.true. $end | ||
| + | $GUESS GUESS=HUCKEL $END | ||
| + | $DATA | ||
| + | B3LYP/6-311+G** | ||
| + | C1 1 | ||
| + | C 6.0 0.000000 0.000000 1.395201 | ||
| + | C 6.0 1.208097 0.000000 0.697641 | ||
| + | C 6.0 1.208090 0.000000 -0.697641 | ||
| + | C 6.0 0.000000 0.000000 -1.395201 | ||
| + | C 6.0 -1.208090 0.000000 -0.697639 | ||
| + | C 6.0 -1.208090 0.000000 0.697639 | ||
| + | H 1.0 0.000000 0.000000 2.481104 | ||
| + | H 1.0 2.148596 0.000000 1.240288 | ||
| + | H 1.0 2.148596 0.000000 -1.240288 | ||
| + | H 1.0 0.000000 0.000000 -2.481104 | ||
| + | H 1.0 -2.148593 0.000000 -1.240288 | ||
| + | H 1.0 -2.148593 0.000000 1.240288 | ||
| + | $END | ||
Version du 7 juin 2012 à 12:10
benzene.inp
$CONTRL DFTTYP=B3LYP ICHARG=0 SCFTYP=RHF RUNTYP=OPTIMIZE $END $SYSTEM TIMLIM=600000 MEMORY=10000000 $END $basis gbasis=n311 ngauss=6 npfunc=0 ndfunc=1 DIFFSP=.true. $end $GUESS GUESS=HUCKEL $END $DATA B3LYP/6-311+G** C1 1
C 6.0 0.000000 0.000000 1.395201 C 6.0 1.208097 0.000000 0.697641 C 6.0 1.208090 0.000000 -0.697641 C 6.0 0.000000 0.000000 -1.395201 C 6.0 -1.208090 0.000000 -0.697639 C 6.0 -1.208090 0.000000 0.697639 H 1.0 0.000000 0.000000 2.481104 H 1.0 2.148596 0.000000 1.240288 H 1.0 2.148596 0.000000 -1.240288 H 1.0 0.000000 0.000000 -2.481104 H 1.0 -2.148593 0.000000 -1.240288 H 1.0 -2.148593 0.000000 1.240288
$END