[molpro-user] MP2 on open-shell systems?

ghoffman ghoffman at edinboro.edu
Fri Dec 16 16:05:15 GMT 2005

I have been attempting to apply MP2 to the triplet state of a molecule, but I receive an error message pointing out that the molecule is not electronically closed-shell.  I have looked at the manual, but there is no caution regarding closed vs. open shell systems.  Is it possible to perform MP2 calculations on open-shell systems using Molpro?

Gerry Hoffman

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


ghoffman at edinboro.edu

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