Symmetry‐adapted perturbation theory of intermolecular forces

Abstract Basic concepts and most recent developments of symmetry‐adapted perturbation theory (SAPT) are described. In particular, the methods that combine SAPT with density‐functional theory are discussed. It is explained how SAPT allows one to predict and understand the structure and properties of clusters and condensed phase. The broadest range of such predictions can be achieved by constructing potential energy surfaces from a set of SAPT interaction energies and using these surfaces in nuclear dynamics calculations. © 2011 John Wiley & Sons, Ltd. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods

• NS
  National Science Foundation
• DO
  Division of Chemistry
• AR
  Army Research Office