Journal
CHEMICAL PHYSICS LETTERS
Volume 509, Issue 1-3, Pages 77-87Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2011.04.092
Keywords
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Funding
- NSF [CHE-0748448]
- Ohio Supercomputer Center [PAS-0291]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0748448] Funding Source: National Science Foundation
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Discretization of the integral equations that define widely-used 'polarizable continuum' solvation models fails to preserve certain properties of the integral operators. Consequently, the appropriate form of the finite-dimensional matrix equations is ambiguous, with two different asymmetric versions and also a symmetrized version as obvious possibilities. We demonstrate cases where solvation energies differ by as much as 24 kcal/mol amongst these variants. These differences are sometimes exacerbated by new discretization procedures that guarantee smooth potential energy surfaces. Formal and numerical arguments favor one particular formulation of the matrix equations. (C) 2011 Elsevier B.V. All rights reserved.
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