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Theoretical Chemistry Accounts

, Volume 129, Issue 1, pp 3–13 | Cite as

Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential

  • Hannah R. Leverentz
  • Jiali Gao
  • Donald G. Truhlar
Regular Article

Abstract

The equations defining the variational explicit polarization (X-Pol) potential introduced in earlier work are modified in the present work so that multipole point charge distributions are used instead of Mulliken charges to polarize the monomers that comprise the system. In addition, when computing the electrostatic interaction between a monomer whose molecular orbitals are being optimized and a monomer whose electron density is being used to polarize the first monomer, the electron densities of both monomers are represented by atom-centered multipole point charge distributions. In the original formulation of the variational X-Pol potential, the continuous electron density of the monomer being optimized interacts with external Mulliken charges, but this corresponds to the monopole truncation in a multipole expansion scheme in the computation of the Fock matrix elements of the given monomer. The formulation of the variational X-Pol potential introduced in this work (which we are calling the “multipole variational X-Pol potential”) represents the electron density of the monomer whose wave function is being variationally optimized in the same way that it represents the electron densities of external monomers when computing the Coulomb interactions between them.

Keywords

Explicit polarization (X-Pol) Polarizable force field Fragment-based molecular orbital method Atom-based multipole moments 

Notes

Acknowledgments

This work was supported in part by the National Institutes of Health (grant no. GM46736 and RC1-GM091445) and the National Science Foundation (grant no. CHE09-56776).

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Copyright information

© Springer-Verlag 2011

Authors and Affiliations

  • Hannah R. Leverentz
    • 1
  • Jiali Gao
    • 1
  • Donald G. Truhlar
    • 1
  1. 1.Department of Chemistry and Supercomputing InstituteUniversity of MinnesotaMinneapolisUSA

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