[molpro-user] VB

[Green Power]

Hi, All
Can you provide me a input sample for the VB calculations(version 2006.1)
for bezene. The following is my input. I can got the vb energy far below the
CASSCF(6,6). However, using other VB code, I can get the the exactly same VB
energy (using 2 Kekule and 3 Dewer structure) as CASSCF(6,6).  I will be
highly appriciated if you can help figure the problme. Thank you!


Yonghui Tian
Chemistry Department
Georgetown University
Washington, DC 20057


***,VB
gprint,orbitals=50,civector
gthresh,printci=0.01
MEMORY,100,M
Geomtyp=xyz
geometry
12
SSNN
C       -1.385991949      0.000000000      0.000000000
C       -0.692995975     -1.200304237      0.000000000
C        0.692995975     -1.200304237      0.000000000
C        1.385991949      0.000000000      0.000000000
C        0.692995975      1.200304237      0.000000000
C       -0.692995975      1.200304237      0.000000000
H       -2.508008778      0.000000000      0.000000000
H       -1.254004389     -2.171999314      0.000000000
H        1.254004389     -2.171999314      0.000000000
H        2.508008778      0.000000000      0.000000000
H        1.254004389      2.171999314      0.000000000
H       -1.254004389      2.171999314      0.000000000
end
hf
{multi;maxiter,50
closed,6,5,4,3,0,0,0,0,
occ,6,5,4,3,2,2,1,1
vb}
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