Smooth potential energy surface for cavitation, dispersion, and repulsion free energies in polarizable continuum model.
نویسندگان
چکیده
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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ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 131 20 شماره
صفحات -
تاریخ انتشار 2009