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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.
Int. J. Mol. Sci. 2002, 3(5), 508-521; https://0-doi-org.brum.beds.ac.uk/10.3390/i3050508
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)
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. View Full-Text
Keywords: Electron correlation; Coupled cluster theory; Non-iterative corrections; Connected moments expansion Electron correlation; Coupled cluster theory; Non-iterative corrections; Connected moments expansion
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. https://0-doi-org.brum.beds.ac.uk/10.3390/i3050508

AMA Style

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. https://0-doi-org.brum.beds.ac.uk/10.3390/i3050508

Chicago/Turabian Style

Noga, Jozef, Agnes Szabados, and Péter R. Surján 2002. "On the Use of Connected Moments Expansion with Coupled Cluster Reference" International Journal of Molecular Sciences 3, no. 5: 508-521. https://0-doi-org.brum.beds.ac.uk/10.3390/i3050508

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