SAPT License

SAPT is available free of charge but is not a public domain program. Prospective users have to download the LICENSE. This license should be printed, read, and hand-signed. Also, please print your full name, your institutional affiliation, postal, and email addresses on the licence. The license should then be either faxed, sent by mail, or scanned and send by email (fax numbers, postal address, and email adresses are given within the license). After we obtain the license, the password for the download site will be sent to you via email. In publications resulting from the use of any of the SAPT programs one should include the following literature citation (SAPT2016 bibtex entry):

SAPT2016: “An Ab Initio Program for Many-Body Symmetry-Adapted Perturbation Theory Calculations of Intermolecular Interaction Energies” by R. Bukowski, W. Cencek, P. Jankowski, B. Jeziorski, M. Jeziorska, T. Korona, S. A. Kucharski, V. F. Lotrich, M. P. Metz, A. J. Misquitta, R. Moszynski, K. Patkowski, R. Podeszwa, F. Rob, S. Rybak, K. Szalewicz, H. L. Williams, R. J. Wheatley, P. E. S. Wormer, and P. S. Żuchowski. See also: 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).

A manuscript describing the SAPT programs is being prepared. Once published, the citation to the publication will replace the citation above.

SAPT(DFT) users are asked to cite additionally:

A. J. Misquitta, R. Podeszwa, B. Jeziorski, and K. Szalewicz, “Intermolecular potentials based on symmetry-adapted perturbation theory including dispersion energies from time-dependent density functional calculations”, J. Chem. Phys. 123, 214103 (2005).

Density-fitting SAPT(DFT) users are asked to cite additionally:

R. Podeszwa, R. Bukowski, and K. Szalewicz, J. Chem. Theory Comput. 2, 400 (2006).
The density-fitting code contains some atomic integrals code from GAMESS. The GAMESS authors requested that the users of density-fitting SAPT(DFT) should cite GAMESS along with SAPT:
M. W. Schmidt, et al., J. Comput. Chem. 14, 1347 (1993).

Users of open-shell SAPT are requested to cite additionally:

P. S. Żuchowski, R. Podeszwa, R. Moszyński, B. Jeziorski, and K. Szalewicz, “Symmetry-adapted perturbation theory utilizing density functional description of monomers for high-spin open-shell complexes”, J. Chem. Phys. 129, 084101 (2008).

Users of SAPT(CCSD), calculating interaction energy contributions from relaxed monomer CCSD density matrices and their cumulants are asked to cite additionally:

T. Korona and B. Jeziorski, J. Chem. Phys. 128, 144107 (2008); T. Korona, J. Chem. Phys. 128, 224104 (2008); T. Korona, Phys. Chem. Chem. Phys., 10, 6509 (2008); T. Korona, J. Chem. Theory Comput., 5, 2663 (2009).

Users of three-body SAPT are requested to cite additionally:

V. F. Lotrich and K. Szalewicz “Symmetry-Adapted Perturbation Theory of Three-Body Nonadditivity of Intermolecular Interaction Energy”, J. Chem. Phys. 106, 9668 (1997) and V. F. Lotrich and K. Szalewicz “Perturbation Theory of Three-Body Exchange Nonadditivity and Application to Helium Trimer”, J. Chem. Phys. 112, 112 (2000).

Finally, users of three-body SAPT(DFT) are asked to cite additionally:

R. Podeszwa and K. Szalewicz, J. Chem. Phys. 126, 194101 (2007).