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On the Use of Connected Moments Expansion with Coupled Cluster Reference
Institute of Inorganic Chemistry, Slovak Academy of Sciences, SK-84236 Bratislava, Slovakia
Structural Chemistry Research Group, Hungarian Academy of Sciences, E¨otv¨os University, POB 32, H-1518 Budapest, Hungary
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
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
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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.
Noga J, Szabados A, Surján PR. On the Use of Connected Moments Expansion with Coupled Cluster Reference. International Journal of Molecular Sciences. 2002; 3(5):508-521.
Noga, Jozef; Szabados, Agnes; Surján, Péter R. 2002. "On the Use of Connected Moments Expansion with Coupled Cluster Reference." Int. J. Mol. Sci. 3, no. 5: 508-521.