[molpro-user] Instability problems

[Constantine Koukounas]

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
space.The
problem of course is more severe at the CI level since wrong electrons are
excited.

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

Sincerely,
C. Koukounas

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