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The Journal of Chemical Physics : A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions

By Prashant U. Manohar and Anna I. Krylov

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Book Id: WPLBN0002169486
Format Type: PDF eBook :
File Size: Serial Publication
Reproduction Date: 18 November 2008

Title: The Journal of Chemical Physics : A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions  
Author: Prashant U. Manohar and Anna I. Krylov
Volume: Issue : November 2008
Language: English
Subject: Science, Physics, Natural Science
Collections: Periodicals: Journal and Magazine Collection (Contemporary), The Journal of Chemical Physics Collection
Historic
Publication Date:
Publisher: American Institute of Physics

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Manohar And Anna I. Krylo, P. U. (n.d.). The Journal of Chemical Physics : A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions. Retrieved from http://worldebookfair.com/


Description
Description: A noniterative N 7 triples correction for the equation-of-motion coupled-cluster method with single and double substitutions (CCSD) is presented. The correction is derived by second-order perturbation treatment of the similarity-transformed CCSD Hamiltonian. The spin-conserving variant of the correction is identical to the triples correction of Piecuch and co-workers [Mol. Phys. 104, 2149 (2006) ] derived within method-of-moments framework and is not size intensive. The spin-flip variant of the correction is size intensive. The performance of the correction is demonstrated by calculations of electronic excitation energies in methylene, nitrenium ion, cyclobutadiene, ortho-, meta-, and para-benzynes, 1,2,3-tridehydrobenzene, as well as C–C bond breaking in ethane. In all cases except cyclobutadiene, the absolute values of the correction for energy differences were 0.1 eV or less. In cyclobutadiene, the absolute values of the correction were as large as 0.4 eV. In most cases, the correction reduced the errors against the benchmark values by about a factor of 2–3, the absolute errors being less than 0.04 eV.

 

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