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Journal of Chemical Physics / Browse Journal / Volume 113 / Issue 23 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 113, 10451 (2000); doi:10.1063/1.1324989 (8 pages)

Scaling reduction of the perturbative triples correction (T) to coupled cluster theory via Laplace transform formalism

Pere Constans, Philippe Y. Ayala, and Gustavo E. Scuseria

Department of Chemistry, Rice University, Houston, Texas 77005-1892 Map This map

(Received 11 July 2000; accepted 25 September 2000)

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A reformulation of the perturbative triples correction to coupled cluster singles and doubles (CCSD) based on the numerical Laplace transform of the energy denominator is presented. Rearranged equations reduce the O(N7) canonical scaling to O(N6), where N is a size measure of the electronic system. Two to three quadrature points is adequate for chemical predictions. The Laplace ansatz permits simple, noniterative expressions in noncanonical orbital representations. Furthermore, substituting canonical by generalized CCSD natural orbitals, the Laplace ansatz exhibits scaling close to O(N5), while retaining accuracy and providing crossover with respect to canonical triples for small size systems. A developing atomic orbital formulation is also introduced. © 2000 American Institute of Physics.

© 2000 American Institute of Physics

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KEYWORDS and PACS

Keywords

coupled cluster calculations, Laplace transforms, perturbation theory, orbital calculations

PACS

ARTICLE DATA

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http://link.aip.org/link/JCPSA6/v113/i23/p10451/s1

PUBLICATION DATA

ISSN:

0021-9606 (print)  
1089-7690 (online)

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$abstract.society.value is a Member of CrossRef American Institute of Physics

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