Différences entre les versions de « VBFile 4-1 »
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| Ligne 27 : | Ligne 27 : | ||
kekule.inp | kekule.inp | ||
<pre> | <pre> | ||
| − | $CONTRL ICHARG=0 SCFTYP=RHF RUNTYP=OPTIMIZE | + | $CONTRL ICHARG=0 SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=B3LYP $END |
| − | |||
$BLW NBLOCK=4 ITER=80 $END | $BLW NBLOCK=4 ITER=80 $END | ||
| − | |||
$SYSTEM TIMLIM=600000 MEMORY=10000000 $END | $SYSTEM TIMLIM=600000 MEMORY=10000000 $END | ||
$basis gbasis=n311 ngauss=6 npfunc=0 ndfunc=1 DIFFSP=.true. $end | $basis gbasis=n311 ngauss=6 npfunc=0 ndfunc=1 DIFFSP=.true. $end | ||
| Ligne 37 : | Ligne 35 : | ||
B3LYP/6-311+G** | B3LYP/6-311+G** | ||
C1 1 | 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 | $END | ||
$BLWDAT | $BLWDAT | ||
Version du 7 juin 2012 à 12:14
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
kekule.inp
$CONTRL ICHARG=0 SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=B3LYP $END $BLW NBLOCK=4 ITER=80 $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 $BLWDAT 2 14 0 4 8 12 16 21 23 27 31 35 39 44 46 143 149 2 14 0 50 54 58 62 67 69 73 77 81 85 90 92 155 161 2 14 0 96 100 104 108 113 115 119 123 127 131 136 138 167 173 36 132 -1 $END