[molpro-user] A question about reading CASVB structures

[Cong Wang]

Hi,

  I have performed a CASVB calculation followed the example on molpro manual
https://www.molpro.net/info/2012.1/doc/manual/node561.html
  for the CH2 molecule. The output file is attached.

  The output includes

***
 Number of VB configurations :     1
           VB structures     :     5
           VB determinants   :    20
...
 == Wavefunction summary - step  2 =========

 Orbital coefficients :
 - - - - - - - - - - -
          1          2          3          4          5          6
   1  0.3370931 -0.3370931 -0.7794115 -0.6552260 -0.7794115 -0.6552260
   2 -0.8525097  0.8525097 -0.0635355 -0.0883286 -0.0635355 -0.0883286
   3  0.0012075 -0.0012075  0.2142337 -0.2143373  0.2142337 -0.2143373
   4  0.3994922  0.3994922  0.0000000  0.0000000  0.0000000  0.0000000
   5 -0.0000000 -0.0000000 -0.5517387 -0.6880705  0.5517387  0.6880705
   6 -0.0000000 -0.0000000  0.1953694 -0.2085555 -0.1953694  0.2085555

 Overlap between orbitals :
 - - - - - - - - - - - - -
          1          2          3          4          5          6
   1  1.0000000 -0.6808120 -0.2083109 -0.1458300 -0.2083109 -0.1458300
   2 -0.6808120  1.0000000  0.2083109  0.1458300  0.2083109  0.1458300
   3 -0.2083109  0.2083109  1.0000000  0.8092742  0.3148304  0.1314947
   4 -0.1458300  0.1458300  0.8092742  1.0000000  0.1314947 -0.0338728
   5 -0.2083109  0.2083109  0.3148304  0.1314947  1.0000000  0.8092742
   6 -0.1458300  0.1458300  0.1314947 -0.0338728  0.8092742  1.0000000

 Structure coefficients :
 - - - - - - - - - - - -
  0.00000000 -0.00000000  0.11371849 -0.00000000 -0.99351301
...
 Chirgwin-Coulson weights of structures :
 - - - - - - - - - - - - - - - - - - - -
 VB spin+space (norm   1.00000000) :
 -0.00000000  0.00000000 -0.02056992  0.00000000  1.02056992
 VB spin only  (norm   0.37966428) :
  0.00000000  0.00000000  0.01966131  0.00000000  0.98033869
...

***

Excuse me, how to know the structures of five VB wavefunction correspond to
the Chirgwin-Coulson weights. Do they present certain resonance form, e.g.,
covalent  H-C-H, ionic H^+ CH-, etc?

Thank you very much
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