期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 25, 期 12, 页码 1449-1462出版社
WILEY
DOI: 10.1002/jcc.20072
关键词
geometry optimization; polarizable continuum model; molecular surface tessellation
New equations are derived and implemented for efficient and accurate computation of solvation energy derivatives for the conductor-like polarizable continuum model (C-PCM) and the isotropic integral equation formalism polarizable continuum model (IEF-PCM). Two new molecular surface tessellation procedures GEPOL-RT and GEPOL-AS that generate near continuous potential energy surfaces are proposed for PCM geometry optimization. The combined use of these new techniques leads to efficient and convergent geometry optimizations with the PCMs. (C) 2004 Wiley Periodicals, Inc.
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