Smooth potential energy surface for cavitation, dispersion, and repulsion free energies in polarizable continuum model

Yali Wang, Hui Li

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Abstract

Smooth potential energy surfaces and analytic gradients are obtained for cavitation, dispersion, and repulsion free energies in the polarizable continuum model using the fixed points with variable areas (FIXPVA) tessellation scheme. In addition, it is shown that FIXPVA can reproduce the standard GEPOL results to within 1 kcal/mol.

Original languageEnglish (US)
Article number206101
JournalJournal of Chemical Physics
Volume131
Issue number20
DOIs
StatePublished - 2009

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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