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

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=1 ndfunc=1 DIFFSP=.true. $end
!$BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1 $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