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 described 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.


SAPT2016.2 released


SAPT2016.2 and autoPES-2016.2 have been released. This release of SAPT contains only bugfixes, while this release of autoPES contains bugfixes and several new features. NOTE: Because of a problem in the ORCA input method used in SAPT2012, the results will differ very slightly between SAPT2016 and SAPT2012 when the ORCA interface is used. Read more...