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| Ligne 2 : | Ligne 2 : | ||
benzene.inp | benzene.inp | ||
| − | + | <pre> | |
$CONTRL DFTTYP=B3LYP ICHARG=0 SCFTYP=RHF RUNTYP=OPTIMIZE $END | $CONTRL DFTTYP=B3LYP ICHARG=0 SCFTYP=RHF RUNTYP=OPTIMIZE $END | ||
$SYSTEM TIMLIM=600000 MEMORY=10000000 $END | $SYSTEM TIMLIM=600000 MEMORY=10000000 $END | ||
| Ligne 23 : | Ligne 23 : | ||
H 1.0 -2.148593 0.000000 1.240288 | H 1.0 -2.148593 0.000000 1.240288 | ||
$END | $END | ||
| + | </pre> | ||
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