Smooth potential energy surface for cavitation, dispersion, and repulsion free energies in polarizable continuum model
نویسندگان
چکیده
منابع مشابه
Smooth potential energy surface for cavitation, dispersion, and repulsion free energies in polarizable continuum model.
Smooth potential energy surfaces and analytic gradients are obtained for cavitation, dispersion, and repulsion free energies in the polarizable continuum model using the fixed points with variable areas (FIXPVA) tessellation scheme. In addition, it is shown that FIXPVA can reproduce the standard GEPOL results to within 1 kcal/mol.
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2009
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3268921