Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 22, Issue 12, Pages 1262-1272Publisher
WILEY
DOI: 10.1002/jcc.1083
Keywords
molecular symmetry; polarizable continuum model; reaction field; molecular surface; molecular properties
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A procedure to partition the GEPOL molecular surface into tesserae that respects the molecular symmetry constraints is presented. Using this method it is possible to build a solvent reaction field for the Polarizable Continuum Model with the same symmetry of the nuclear potential. Several applications are reported and discussed to evaluate the performance of this new procedure. (C) 2001 John Wiley & Sons, Inc.
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