[molpro-user] MP2 on open-shell systems?
knowlespj at Cardiff.ac.uk
Mon Dec 19 09:49:49 GMT 2005
http://www.molpro.net/info/current//doc/manual/node320.html does explicitly
state 'closed-shell'. If you want open-shell, both RMP2 and UMP2 are available
but not documented except in the quickstart guide (
http://www.molpro.net/info/current//doc/quickstart/node14.html ) .
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:
>>> ghoffman <ghoffman at edinboro.edu> 16/12/2005 16:05 >>>
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?
Gerald J. Hoffman
Assistant Professor of Chemistry
Edinboro University of Pennsylvania
Edinboro, PA 16412
ghoffman at edinboro.edu
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