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

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

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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)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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
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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.

AMA Style

Piecuch P, Kowalski K, Pimienta IS. Method of Moments of Coupled-Cluster Equations: Externally Corrected Approaches Employing Configuration Interaction Wave Functions. International Journal of Molecular Sciences. 2002; 3(5):475-497.

Chicago/Turabian Style

Piecuch, Piotr; Kowalski, Karol; Pimienta, Ian S. 2002. "Method of Moments of Coupled-Cluster Equations: Externally Corrected Approaches Employing Configuration Interaction Wave Functions." Int. J. Mol. Sci. 3, no. 5: 475-497.


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