[molpro-user] plotting Valence bond (casvb) orbitals and molden

Steven L. Mielke slmielke at gmail.com
Tue Apr 21 16:23:29 BST 2009


Could anyone tell me if it is possible to plot spin coupled valence  
bond orbitals using molpro's molden put option?  If so, what is the  
correct syntax?  If not, does anyone have another suggestion?
My first guess for the correct syntax in a truncated version of the  
first casvb test file was:

***, ch2                      ! A1 singlet state
geometry={angstrom
c
h1,c,1.117
h2,c,1.117,h1,102.4}
int
hf

{multi;occ,4,1,2;closed,1
natorb,,ci,save=3500.2;vbdump}
{casvb
save,3200.2}
put,molden,ch2.molden;orbital,3200.2
----


The output of this calculation reports saving the VB wavefunction to  
3200.2 but the put command fails with this error:
  ?ERROR IN GET_INFO: NO DUMP RECORD:    3200.2

Thanks,
Steven




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