SAPT: Symmetry-Adapted Perturbation Theory

SAPT is a collection of computer codes designed to implement the many-body (body = electron) version of Symmetry-Adapted Perturbation Theory for intermolecular interactions. This code has been extensively used in studies of intermolecular forces. For a description of SAPT see: B. Jeziorski, R. Moszynski, and K. Szalewicz “Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes”, Chem. Rev. 94, 1887-1930 (1994). This review article contains references to the original papers where the SAPT methods were developed. Detailed description of the SAPT theory and SAPT code usage is available in the documentation section.

The SAPT suite consists of a few separate programs: serial SAPT, SAPT(DFT), open-shell SAPT(DFT), parallel SAPT, 3-body SAPT, 3-body SAPT(DFT), ATMOL SCF, and asymptotic properties packages. The programs are decribed on a separate page.

SAPT is available free of charge but is not a public domain program. Prospective users should consult the license section for instructions on how to obtain the program.

Former versions (SAPT2006, SAPT2008, and SAPT2012) can be downloaded from the the download section.

News

SAPT2016.1 released

2016-12-24

SAPT2016 has been released. This release contains several bugfixes, and compatability with the autoPES package. Read more...