Problem with active space
papakondylis at chem.uoa.gr
Fri Mar 15 10:52:54 GMT 2002
Dear Molpro users
I tried to do a CASSCF calculation for the Oxygen atom
using all valence electrons. This results in a 6e/4orb
CAS. Although the definition of the active space was:
the program (2000.1 and 2002.1) persistently kept closed
the 2s oxygen orbital.
This problem disappeared when the number of the active
orbitals of the same symmetry was increased, for example:
in this case the 2s orbital was taken to be active.
The same problem occurs for the S atom and even in the case
of molecular calculations.
Has anybody already encountered this kind of problem?
Is there any solution or this is a bug?
Thank you very much in advance for your answers.
Physical Chemistry Laboratory
Department of Chemistry
University of Athens
P.O. Box 64004, 15710 Zografou
More information about the Molpro-user