Downloading SAPT
The following packages are available (any download requires SAPT
license):
- SAPT2008 and SAPT(DFT) only. One will have to use a program such as
GAMESS, GAUSSIAN, DALTON, etc. to compute the integrals and SCF vectors. For SAPT(DFT) only the DALTON
program can be used as front-end.
- ATMOL1024 only. This is NOT the complete ATMOL
package.
Click
here for a link to the input manual.
- FIT and ASYMPTOTICS only (this includes ATMOL
and POLCOR).
- All of the above. However, note that the FIT and ASYMPTOTICS
package is treated as a separate entity (See compilation notes).
- psapt2K2. This is the “alpha” parallel version of the
code. One will need to obtain and install GAMESS(US)
as the SCF front-end.
- Three-body SAPT. Contains the programs calculating 3-body SAPT corrections
for trimers. Users of SAPT3b should cite: 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).
The package also incudes three-body SAPT(DFT) code [R. Podeszwa and K. Szalewicz,
J. Chem. Phys 126, 194101 (2007)].
- Open-shell SAPT(DFT). Contains a special version of the SAPT codes
for open-shell high-spin complexes [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).]
- SAPT2008.1. Former SAPT2008 release.
- SAPT2006. Former version of SAPT is also available for download.
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