The effective fragment potential (EFP) is a sophisticated model potential that is capable of treating intermolecular interactions with an accuracy that is comparable to that of second order perturbation theory. The general EFP method has now been interfaced with quantum mechanics (QM) methods, thereby providing a very accurate approach to the study of solvent effects and related problems in both ground and excited electronic states. Following a presentation of the new methodology, several applications will be discussed.

Effective fragment potentials combined with quantum mechanics: Theory and applications

244th National Meeting (2012)

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