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Second-Order Moller-Plesset Perturbation Theory for Molecular Dirac-Hartree-Fock Wave FunctionsMoller-Plesset perturbation theory is developed to second order for a selection of Kramers restricted Dirac-Hartree-Fock closed and open-shell reference wave functions. The open-shell wave functions considered are limited to those with no more than two electrons in open shells, but include the case of a two-configuration SCF reference. Denominator shifts are included in the style of Davidson's OPT2 method. An implementation which uses unordered integrals with labels is presented, and results are given for a few test cases.
Document ID
Document Type
Preprint (Draft being sent to journal)
Dyall, Kenneth G. (Eloret Corp. Palo Alto, CA United States)
Arnold, James O.
Date Acquired
August 20, 2013
Publication Date
January 1, 1994
Subject Category
Physics of Elementary Particles and Fields
Funding Number(s)
PROJECT: RTOP 232-01-04
Distribution Limits
Work of the US Gov. Public Use Permitted.