| Accurate integration over atomic regions bounded by zero-flux surfaces. | |
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MedLine Citation:
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PMID: 23018577 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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The approach for the integration over a region covered by zero-flux surface is described. This approach based on the surface triangulation technique is efficiently realized in a newly developed program TWOE. The elaborated method is tested on several atomic properties including the source function. TWOE results are compared with those produced by using well-known existing programs. Absolute errors in computed atomic properties are shown to range usually from 10(-6) to 10(-5) au. The demonstrative examples prove that present realization has perfect convergence of atomic properties with increasing size of angular grid and allows to obtain highly accurate data even in the most difficult cases. It is believed that the developed program can be bridgehead that allows to implement atomic partitioning of any desired molecular property with high accuracy. © 2012 Wiley Periodicals, Inc. |
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Authors:
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Pavel M Polestshuk |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2012-9-28 |
Journal Detail:
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Title: Journal of computational chemistry Volume: - ISSN: 1096-987X ISO Abbreviation: J Comput Chem Publication Date: 2012 Sep |
Date Detail:
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Created Date: 2012-9-28 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9878362 Medline TA: J Comput Chem Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Copyright Information:
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Copyright © 2012 Wiley Periodicals, Inc. |
Affiliation:
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Department of Chemistry, Moscow State University, Russian Federation, Moscow, Russia. polestshuk@bk.ru. |
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