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Int. J. Mol. Sci. 2002, 3(5), 508-521; doi:10.3390/i3050508

On the Use of Connected Moments Expansion with Coupled Cluster Reference

1
Institute of Inorganic Chemistry, Slovak Academy of Sciences, SK-84236 Bratislava, Slovakia
2
Structural Chemistry Research Group, Hungarian Academy of Sciences, E¨otv¨os University, POB 32, H-1518 Budapest, Hungary
3
Department of Theoretical Chemistry, E¨otv¨os University, POB 32, H-1518 Budapest 112, Hungary
*
Author to whom correspondence should be addressed.
Received: 6 December 2001 / Accepted: 18 January 2002 / Published: 31 May 2002
(This article belongs to the Special Issue Recent Advances in Coupled Cluster Theory)
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Abstract

We examine the possibility of introducing a new class of so called noniterative corrections to coupled cluster energies, based on the connected moments expansion (CMX). Approximate Coupled Cluster (CC) wave functions are used as reference states and then the “improved energies” can be formally obtained either by CMX in terms of the moments of CC similarity transformed Hamiltonian, or in CMX of the usual Hamiltonian. Numerical results are given for some model systems that show the superiority of the latter approach.
Keywords: Electron correlation; Coupled cluster theory; Non-iterative corrections; Connected moments expansion Electron correlation; Coupled cluster theory; Non-iterative corrections; Connected moments expansion
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

Noga, J.; Szabados, A.; Surján, P.R. On the Use of Connected Moments Expansion with Coupled Cluster Reference. Int. J. Mol. Sci. 2002, 3, 508-521.

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