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| Ligne 32 : | Ligne 32 : | ||
$SCF DIRSCF=.FALSE. FDIFF=.FALSE. $END | $SCF DIRSCF=.FALSE. FDIFF=.FALSE. $END | ||
$SYSTEM TIMLIM=600000 MEMORY=10000000 $END | $SYSTEM TIMLIM=600000 MEMORY=10000000 $END | ||
| − | $basis gbasis=n311 ngauss=6 npfunc= | + | $basis gbasis=n311 ngauss=6 npfunc=0 ndfunc=1 DIFFSP=.true. $end |
$GUESS GUESS=HUCKEL $END | $GUESS GUESS=HUCKEL $END | ||
$DATA | $DATA | ||
Version du 7 juin 2012 à 12:13
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 $END $DFT DFTTYP=B3LYP $END $BLW NBLOCK=4 ITER=80 $END $SCF DIRSCF=.FALSE. FDIFF=.FALSE. $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 0.0000006339 0.0000000000 1.3947932255 C 6.0 1.2082299733 0.0000000000 0.6973544513 C 6.0 1.2082233942 0.0000000000 -0.6973491014 C 6.0 0.0000000658 0.0000000000 -1.3948010538 C 6.0 -1.2082223644 0.0000000000 -0.6973489478 C 6.0 -1.2082278726 0.0000000000 0.6973527321 H 1.0 -0.0000049345 0.0000000000 2.4799156106 H 1.0 2.1470883835 0.0000000000 1.2408733122 H 1.0 2.1470838307 0.0000000000 -1.2408743510 H 1.0 -0.0000002627 0.0000000000 -2.4799186833 H 1.0 -2.1470846317 0.0000000000 -1.2408715385 H 1.0 -2.1470862154 0.0000000000 1.2408743441 $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