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Int. J. Mol. Sci. 2002, 3(5), 570-578; doi:10.3390/i3050570

On the Estimation of the Remainder Term in Møller-Plesset MP2 Theory from Limited Configuration Interaction

1
Department of Chemical Physics, Faculty of Mathematics and Physics, Comenius University, 842 15 Bratislava, Slovakia
2
Insitute of Physics, Silesian University, 74601 Opava, Czech Republic
3
Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 0QX, UK
*
Author to whom correspondence should be addressed.
Received: 27 September 2001 / Accepted: 9 January 2002 / Published: 31 May 2002
(This article belongs to the Special Issue Recent Advances in Coupled Cluster Theory)
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Abstract

In a previous paper, we have avoided an infinite order perturbation expansion and obtained a closed expression which consists of the second-order Møller-Plesset energy component together with a remainder term. The applicabilty of second-order many-body perturbation theory with a Møller-Plesset reference hamiltonian then rests upon the magnitude of this remainder term rather than the behaviour of the higher order terms on the perturbation series. In the present work, we show how this remainder term can be estimated by limited configuration interaction.
Keywords: Electron correlation; Møller-Plesset theory; MP2; Configuration interaction; CISD; Brillouin-Wigner perturbation theory; generalized Brillouin-Wigner perturbation theory Electron correlation; Møller-Plesset theory; MP2; Configuration interaction; CISD; Brillouin-Wigner perturbation theory; generalized Brillouin-Wigner perturbation theory
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Hubac, I.; Wilson, S. On the Estimation of the Remainder Term in Møller-Plesset MP2 Theory from Limited Configuration Interaction. Int. J. Mol. Sci. 2002, 3, 570-578.

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