Efficient generation of flexible-monomer intermolecular potential energy surfaces.

Abstract

A new method of generating flexible-monomer intermolecular interaction potentials has been proposed. The method, based on symmetry-adapted perturbation theory, extends a rigid-monomer potential into a flexible-monomer one at a cost negligible compared to performing calculations on a full-dimensional grid (i.e., including internal degrees of freedom of… (More)

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