VBFile 4-1

return to Tutorial n°4

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benzene.inp
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 $CONTRL ICHARG=0 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
benzene      6-31G(d)                       
C1  1
 C    6.0   0.0000000768   1.3968268723   0.0000000000
 C    6.0   1.2096854633   0.6984159536   0.0000000000
 C    6.0   1.2096859704  -0.6984158629   0.0000000000
 C    6.0   0.0000017783  -1.3968243321   0.0000000000
 C    6.0  -1.2096865885  -0.6984174539   0.0000000000
 C    6.0  -1.2096844034   0.6984146811   0.0000000000
 H    1.0  -0.0000005640   2.4845984352   0.0000000000
 H    1.0   2.1517248613   1.2422951575   0.0000000000
 H    1.0   2.1517244560  -1.2422962214   0.0000000000
 H    1.0  -0.0000008244  -2.4845973069   0.0000000000
 H    1.0  -2.1517255426  -1.2422952794   0.0000000000
 H    1.0  -2.1517246832   1.2422953569   0.0000000000
 $END

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kekule.inp
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 ....
 $BLW NBLOCK=4 ITER=80 $END
 ...
 $BLWDAT
 2 8 0
    5   9  14  15  20  24  29  30
 2 8 0
  35  39  44  45  50  54  59  60
 2 8 0
  65  69  74  75  80  84  89  90
36 78 -1
  $END