[molpro-user] Unrelaxed natural orbitals

John Sears gtg390f at mail.gatech.edu
Tue Jun 28 15:51:11 BST 2005

Dear users
Is it possible to compute an unrelaxed mp2 density matrix and/or unrelaxed
mp2 natural orbitals in molpro? The unrelaxed orbitals should work fine for
what I want and I would like to avoid solving the CPHF.  Any advice would be
greatly appreciated.
Best wishes

John Steven Sears
Center for Computational Molecular Science and Technology
School of Chemistry and Biochemistry
Georgia Institute of Technology
Atlanta, GA 30332-0400
Office: Boggs 3-19
Phone: 404-385-1310
email: john.sears at chemistry.gatech.edu

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