期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 25, 期 12, 页码 1532-1541出版社
WILEY
DOI: 10.1002/jcc.20076
关键词
tessellationless integration grid; model reaction field; polarizable continuum model
A new integration grid for the Polarizable Continuum Model reaction field is presented. In this scheme (called TsLess) the molecular surface is not partitioned in tesserae, but a set of sampling points is chosen. These points are weighted according to they position on the surface. The new procedure is tested against the GEPOL tesselation method. (C) 2004 Wiley Periodicals, Inc.
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