SAPT codes for calculations of intermolecular interaction energies
Abstract
Symmetry-adapted perturbation theory (SAPT) is a method for calculations of intermolecular (noncovalent) interaction energies. The set of SAPT codes that is described here, the current version named SAPT2020, includes virtually all variants of SAPT developed so far, among them two-body SAPT based on perturbative, coupled cluster, and density functional theory descriptions of monomers, three-body SAPT, and two-body SAPT for some classes of open-shell monomers. The properties of systems governed by noncovalent interactions can be predicted only if potential energy surfaces (force fields) are available. SAPT is the preferred approach for generating such surfaces since it is seamlessly connected to the asymptotic expansion of interaction energy. SAPT2020 includes codes for automatic development of such surfaces, enabling generation of complete dimer surfaces with a rigid monomer approximation for dimers containing about one hundred atoms. These codes can also be used to obtain surfaces including internal degrees of freedom of monomers.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- May 13, 2020
- Source ID
- 10.1063/5.0005093
Entities
People
- Javier Garcia
- Krzysztof Szalewicz
- Rafał Podeszwa
Organizations
- Army Research Office
- Division of Chemistry
- National Science Centre Poland
- United States Army Research Laboratory
- University of Delaware
- University of Silesia in Katowice