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Article ID: 315 - Last Modified: December 4, 2010

The Electrostatic Potential (ESP) is an integral over the wave function (which for QSite includes effects from the MM point charges) plus a sum over nuclei. For QSite, does this latter sum also include the MM point charges?

No. The sum is only over the nuclei in the QM region.

Keywords: electrostatic, potential, esp, nuclei, MM, charges

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