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A Kinetic Energy Fitting Metric for Resolution of the Identity Second-Order Moller-Plesset Perturbation Theory
Journal article

A Kinetic Energy Fitting Metric for Resolution of the Identity Second-Order Moller-Plesset Perturbation Theory

Daniel S. Lambrecht, Kai Brandhorst, William H. Miller, C. William McCurdy and Martin Head-Gordon
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, Vol.115(13), pp.2794-2801
04-07-2011
PMID: 21391690

Abstract

Chemistry Chemistry, Physical Physics, Atomic, Molecular & Chemical Science & Technology Physical Sciences Physics
A kinetic-energy-based fitting metric for application in the context of resolution of the identity second-order Moller-Plesset perturbation theory is presented, which is derived from the Poisson equation. Preliminary tests of the applicability include the evaluation, of the error in the correlation energy, compared to standard Moller-Plesset perturbation theory, with respect to the auxiliary basis set employed. We comment on the potential merits of this fitting metric, compared to standard resolution of the identity second-order Moller-Plesset perturbation theory, and discuss its scaling behavior in the limit of large molecules.
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