Polarization energy gradients in combined quantum mechanics, effective fragment potential, and polarizable continuum model calculations

Hui Li, Mark S. Gordon

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31 Scopus citations

Abstract

A method that combines quantum mechanics (QM), typically a solute, the effective fragment potential (EFP) discrete solvent model, and the polarizable continuum model is described. The EFP induced dipoles and polarizable continuum model (PCM) induced surface charges are determined in a self-consistent fashion. The gradients of these two energies with respect to molecular coordinate changes are derived and implemented. In general, the gradients can be formulated as simple electrostatic forces and torques among the QM nuclei, electrons, EFP static multipoles, induced dipoles, and PCM induced charges. Molecular geometry optimizations can be performed efficiently with these gradients. The formulas derived for EFP/PCM can be generally applied to other combined molecular mechanics and continuum methods that employ induced dipoles and charges.

Original languageEnglish (US)
Article number124112
JournalJournal of Chemical Physics
Volume126
Issue number12
DOIs
StatePublished - Jan 1 2007

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ASJC Scopus subject areas

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

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