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Int. J. Mol. Sci. 2002, 3(5), 475-497; doi:10.3390/i3050475

Method of Moments of Coupled-Cluster Equations: Externally Corrected Approaches Employing Configuration Interaction Wave Functions

Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA
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Received: 29 December 2001 / Accepted: 5 February 2002 / Published: 31 May 2002
(This article belongs to the Special Issue Recent Advances in Coupled Cluster Theory)
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Abstract

A new approach to the many-electron correlation problem, termed the method of moments of coupled-cluster equations (MMCC), is further developed and tested. The main idea of the MMCC theory is that of the noniterative energy corrections which, when added to the energies obtained in the standard coupled-cluster calculations, recover the exact (full configuration interaction) energy. The MMCC approximations require that a guess is provided for the electronic wave function of interest. The idea of using simple estimates of the wave function, provided by the inexpensive configuration interaction (CI) methods employing small sets of active orbitals to define higher–than–double excitations, is tested in this work. The CI-corrected MMCC methods are used to study the single bond breaking in HF and the simultaneous breaking of both O–H bonds in H2O.
Keywords: Coupled-cluster theory; Method of moments of coupled-cluster equations; Bond breaking; Single-reference methods Coupled-cluster theory; Method of moments of coupled-cluster equations; Bond breaking; Single-reference methods
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

Piecuch, P.; Kowalski, K.; Pimienta, I.S. Method of Moments of Coupled-Cluster Equations: Externally Corrected Approaches Employing Configuration Interaction Wave Functions. Int. J. Mol. Sci. 2002, 3, 475-497.

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