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 citations:
(SAPT2020 bibtex entry):
-
SAPT2020: “An Ab Initio Program for Many-Body Symmetry-Adapted
Perturbation Theory Calculations of Intermolecular Interaction
Energies” by R. Bukowski, W. Cencek, J. Garcia, 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).
-
J. Garcia, R. Podeszwa, and K. Szalewicz, “SAPT codes for calculations of intermolecular interaction energies
”, J. Chem. Phys. 152, 184109 (2020),
which is the best recent source of information about programs included on this web page.
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 autoPES package should cite additionally:
M. P. Metz, K. Piszczatowski, and K. Szalewicz, J. Chem. Theory Comput.
12, 5895 (2016);
M. P. Metz and K. Szalewicz, J. Chem. Theory Comput.
16, 2317 (2020);
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).