[molpro-user] MP calculations on MCSCF wvefunctions

[ghoffman]

My student and I are having problems performing MP2 calculations on the output wavefunction of a multi step.  The multi step is required as this particular state consists of more than one Slater determinant.  When we attempt to run rmp2 after multi, there is always an error in reading the multi wavefunction record:

ERROR IN READ_DUMP:  FOCK SET = 1 NOT FOUND IN RECORD 2140.2

Does anybody have any idea how to do this?

Also, is it possible to apply optmp2 on a species with unpaired electrons?  Having learned of the existence of rmp2 and ump2, might there be similar optimization commands to apply in these cases as well?

Thank you.

Gerry Hoffman

Gerald J. Hoffman
Assistant Professor of Chemistry
Edinboro University of Pennsylvania
Edinboro, PA 16412

814-732-2813

ghoffman at edinboro.edu