Multilayer formulation of the fragment molecular orbital method (FMO).

Abstract

The fragment molecular orbital method (FMO) has been generalized to allow for multilayer structure. Fragments are assigned to layers, and each layer can be described with a different basis set and/or level of electron correlation. Interlayer boundaries are treated in the general spirit of the FMO method since they also coincide with some interfragment… (More)

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