Problem with setting geometry using Z-matrix

Evgeniy Gromov Evgeniy.Gromov at
Thu Oct 10 13:12:51 BST 2002

Dear Sir,

I faced with quite strange problem when using molpro2002.1. Some times I 
get error message if I specify
geometry of a molecule using Z-matrix. In doing so a given geometry and 
a symmetry of the molecule
are recognized by the program. The error message looks quite unclear:

 Permutation not found: symmetry=                     1   i=
                    62   label=2px

                                           52pz    52pz    52pz    52pz
   53d0    53d2-   53d2+   53d0    53d2-   53d2+   61s     61s     62pz
           62py    81s     81s     82pz            82py



It appears just before evaluation of the integrals needed for SCF.
The same problem takes place during numerical calculation of gradients 
for variables of Z-matrix:
at certain distortions of geometry (the initial symmetry is not broken) 
the program stops and gives the same error message.
Is it possible to overcome the problem? If yes and you know how I shall 
very appreciate you for your help!

Best regards,


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