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

Hui Li, Mark S. Gordon

Research output: Contribution to journalArticle

29 Citations (Scopus)

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 - 2007
Externally publishedYes

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Quantum theory
quantum mechanics
fragments
Polarization
continuums
gradients
polarization
dipoles
energy
Molecular mechanics
Electrostatic force
Surface charge
multipoles
torque
solutes
Torque
electrostatics
optimization
nuclei
Geometry

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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AB - 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.

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