[molpro-user] MP calculations on MCSCF wvefunctions

[Peter Knowles]

If you want to do 2nd-order perturbation theory for an MCSCF zero-order
wavefunction, the appropriate command is RS2 or RS2C - see chapter 23 of the
manual. RMP2 is all about perturbation theory based on spin-restricted high-spin
open-shell Hartree-Fock using the zero-order hamiltonian of Chem. Phys. Letters,
186:130, and cannot be applied to multideterminant references.
Peter

--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff
CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030
Email: KnowlesPJ at Cardiff.ac.uk Web:
http://www.cf.ac.uk/chemy/staff/knowles.html

>>> ghoffman <ghoffman at edinboro.edu> 13/02/2006 19:49:33 >>>

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