[molpro-user] Instability problems

Constantine Koukounas kkoukoun at chem.uoa.gr
Wed Nov 9 09:10:22 GMT 2005

Dear Molpro list,

When i run a CASSCF calculation the orbitals (of a particular symmetry
block) are
not sorted in ascending energy order that causes problems since some core
orbitals penetrate in my active space and valence orbitals in the core
problem of course is more severe at the CI level since wrong electrons are

Rotation does not work.What is the generic problem for that sorting?
Instability problems result as a natural consequence of it.

C. Koukounas

Constantine Koukounas
National and Kapodistrian University of Athens
Department of Chemistry
Laboratory of Physical Chemistry
PO Box 64004, 157 10 Zografou
tel	:+(30210)7274551, 7274569
fax	:+(30210)7274752
e-mail	:kkoukoun at chem.uoa.gr

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