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Energy Screening for the Incremental Scheme:  Application to Intermolecular Interactions

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Institut für Theoretische Chemie, Universität zu Koeln, Greinstrasse 4, D-50939 Koeln, Germany
Cite this: J. Phys. Chem. A 2007, 111, 39, 9830–9837
Publication Date (Web):September 13, 2007
https://doi.org/10.1021/jp072256y
Copyright © 2007 American Chemical Society
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Abstract

A systematic screening procedure for small contributions in the incremental expansion of the correlation energy is presented. The performance of the proposed scheme is checked for the calculation of intermolecular interactions in realistic test systems as large as a guanine−cytosine base pair. It is found that the computational cost for the incremental expansion can be reduced considerably without significant loss of accuracy. Typically, the errors of the systems investigated here amount to <3.4, 0.22, and 0.06% for second-, third-, and fourth-order expansions, respectively. For almost all cases, the error in the total correlation energy can be kept below 1 kcal/mol with respect to the canonical CCSD result if the incremental series is truncated in a proper way.

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This article is cited by 43 publications.

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  40. Ilka Schmitt, Karin Fink, Volker Staemmler. The method of local increments for the calculation of adsorption energies of atoms and small molecules on solid surfaces : Part I. A single Cu atom on the polar surfaces of ZnO. Physical Chemistry Chemical Physics 2009, 11 (47) , 11196. https://doi.org/10.1039/b907843f
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