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On the Estimation of the Remainder Term in Møller-Plesset MP2 Theory from Limited Configuration Interaction
Department of Chemical Physics, Faculty of Mathematics and Physics, Comenius University, 842 15 Bratislava, Slovakia
Insitute of Physics, Silesian University, 74601 Opava, Czech Republic
Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 0QX, UK
* Author to whom correspondence should be addressed.
Received: 27 September 2001; in revised form: / Accepted: 9 January 2002 / Published: 31 May 2002
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
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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.
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.
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.