[molpro-user] casvb orbitals

[andrzeja at chemia.uj.edu.pl]

I have been trying to understand the output of the casvb calculations in
MOLPRO 2009.

My input look like this:
 geomtyp=xyz
 geometry={
 10
 VB
 c       -0.326440    0.652134    0.000000
 c        0.326440   -0.652134    0.000000
 c        0.326440    1.825772    0.000000
 c       -0.326440   -1.825772    0.000000
 h       -1.423230    0.646292    0.000000
 h        1.423230   -0.646292    0.000000
 h       -0.208438    2.777865    0.000000
 h        0.208438   -2.777865    0.000000
 h        1.420006    1.868142    0.000000
 h       -1.420006   -1.868142    0.000000
}


basis=STO-3G

hf

{multi
closed,7,0,6,0
occ,7,2,6,2
wf,30,3,0
natorb,,ci,save=3500.2;vbdump
}

locali

{casvb
save,3200.2
ciweights,chirgwin
print,,,,,2
}

{casvb
start,3500.2,3200.2,2140.2
crit,energy
ciweights,chirgwin
print,,,,,2
save,,5000.2}

put,molden,vb.molden;orb,5000.2

My initial problem is that the molden file is not generated. Instead I
receive an error message that the orbitals on the recodr 5002 have not
been found. How to visualize the VB orbitals?

Also, could someone give me some advice as to the meaning of the following
output (a literature reference would be great):

 Weights of CASSCF configurations in VB basis (c_res=c_cas-Svb*c_vb) :
 =====================================================================
  Conf. =>   Orbitals      Chirgwin-Coulson
                           c_cas       c_res
      1 =>  1  2  3  4 -.231737E-16-.224540E-16
      2 =>  1  1  2  3 0.130177E+000.130177E+00
      3 =>  1  1  2  4 0.565112E-010.565112E-01
      4 =>  1  1  3  4 0.503003E-010.503003E-01
      5 =>  2  2  1  3 0.565112E-010.565112E-01
      6 =>  2  2  1  4 0.130177E+000.130177E+00
      7 =>  2  2  3  4 0.503003E-010.503003E-01
      8 =>  3  3  1  2 0.888624E-010.888624E-01
      9 =>  3  3  1  4 0.110896E+000.110896E+00
     10 =>  3  3  2  4 0.492824E-010.492824E-01

Sorry for possibly naive questions, but I am fairly new to the VB
calculations.
Yours
Marcin Andrzejak