convergence problem
Iryna
iryna at theory.phys.ucl.ac.uk
Mon Aug 11 14:23:56 BST 2003
Dear Molpro Users,
I would like to perform MCSCF/CASSCF calculations for the molecule with
degenerate states.
My calculations do not converge. Such a problem can occur if two
electronic states are degenerate.
The manual advises to choose a 'subset of configurations as primary
space', but does not provide enough information how to do that.
Does anyone know how to cure convergency problems in this case?
Thanks,
Irene
iryna at theory.phys.ucl.ac.uk
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