Efficient generation of flexible-monomer intermolecular potential energy surfaces.


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)


Figures and Tables

Sorry, we couldn't extract any figures or tables for this paper.

Slides referencing similar topics