VBFile 4-2

return to Tutorial n°4

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  allyl-cation.inp
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 $CONTRL ICHARG=1 MULT=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(d)
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

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allyl-cation-I.inp 
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 ...

 $BLW NBLOCK=2 ITER=80 $END

 ...

 $BLWDAT
 2 8 0
  3 7 13 14 18 22 28 29
20 47 -1
  $END

Allyl cation VBSCF
 $ctrl
 nmul=1 nao=2 nae=2
iscf=5 vbftyp=det iprint=3
nstr=2 ctol=0.1 guess=auto
bprep
 $end
 $bfi
; total number of MOs to freeze, total number of AOs to be used as basis for VB calculation
 10 12
 ; the list of the specific MOs to be frozen
 1 2 3 4 5 6 7 8 9 10
 ; the list of the specific AOs to serve as basis functions
  3  7 13 14 
 18 22 28 29 
 33 37 43 44
 $end
 $stru
 1 1 
 2 2
 $end
 $orb
  8  8
  1 2 3 4   5 6 7 8 
  5 6 7 8    9 10 11 12
 $end