VBFile 4-2

return to Tutorial n°4

 $CONTRL ICHARG=1 SCFTYP=RHF RUNTYP=OPTIMIZE $END
 $DFT DFTTYP=B3LYP $END
 $SCF DIRSCF=.FALSE.  FDIFF=.FALSE. $END
 $SYSTEM TIMLIM=600000 MEMORY=10000000 $END
 $BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
 $GUESS  GUESS=HUCKEL $END
 $DATA
Allyl radical using 6-31G
C1 1
C            6.0       0.000000   -1.247077   -0.232264
C            6.0       0.000000    0.000000    0.487736
C            6.0       0.000000    1.247077   -0.232264
H            1.0       0.000000   -2.191044    0.312736
H            1.0       0.000000   -1.792077   -1.176231
H            1.0       0.000000    0.000000    1.587736
H            1.0       0.000000    2.191044    0.312736
H            1.0       0.000000    1.792077   -1.176231
 $end



 $CONTRL ICHARG=1 MULT=1 SCFTYP=RHF RUNTYP=OPTIMIZE $END
 $DFT DFTTYP=B3LYP $END
 $BLW NBLOCK=2 ITER=80 $END
 $SCF DIRSCF=.FALSE.  FDIFF=.FALSE. $END
 $SYSTEM TIMLIM=600000 MEMORY=10000000 $END
 $BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
 $GUESS  GUESS=HUCKEL $END
 $DATA
Allyl cation using 6-31G
C1 
C            6.0       0.000000   -1.247077   -0.232264
C            6.0       0.000000    0.000000    0.487736
C            6.0       0.000000    1.247077   -0.232264
H            1.0       0.000000   -2.191044    0.312736
H            1.0       0.000000   -1.792077   -1.176231
H            1.0       0.000000    0.000000    1.587736
H            1.0       0.000000    2.191044    0.312736
H            1.0       0.000000    1.792077   -1.176231
 $end
 $BLWDAT
 2 8 0
  3 7 13 14 18 22 28 29
20 47 -1
  $END