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