VBFile 4-1

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