Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: New energy gradients and molecular surface tessellation

Hui Li, Jan H. Jensen

Research output: Contribution to journalArticlepeer-review

117 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)1449-1462
Number of pages14
JournalJournal of Computational Chemistry
Volume25
Issue number12
DOIs
StatePublished - Sep 2004
Externally publishedYes

Keywords

  • Geometry optimization
  • Molecular surface tessellation
  • Polarizable continuum model

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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