Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential |
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Authors: | Hannah R Leverentz Jiali Gao Donald G Truhlar |
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Institution: | (1) Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA |
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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. |
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Keywords: | |
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