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

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

1
 and 2,3
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
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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.

AMA Style

Hubac I, Wilson S. On the Estimation of the Remainder Term in Møller-Plesset MP2 Theory from Limited Configuration Interaction. International Journal of Molecular Sciences. 2002; 3(5):570-578.

Chicago/Turabian Style

Hubac, I.; Wilson, S. 2002. "On the Estimation of the Remainder Term in Møller-Plesset MP2 Theory from Limited Configuration Interaction." Int. J. Mol. Sci. 3, no. 5: 570-578.


Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert