Problem with setting geometry using Z-matrix
Evgeniy Gromov
Evgeniy.Gromov at tc.pci.uni-heidelberg.de
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
bflab:
52pz 52pz 52pz 52pz
53d0 53d2- 53d2+ 53d0 53d2- 53d2+ 61s 61s 62pz
62py 81s 81s 82pz 82py
ERROR EXIT
---------------------------------------
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,
Evgeniy.
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