#1 Wed Nov 19, 2008 4:52 pm
Registered: Nov 2008
A new version of the symmetry-adapted perturbation theory codes,
SAPT2008, has been released. The codes can be used to compute
intermolecular interaction energies for dimers and trimers. Such energies are
naturally sparated into physical components (electrostatic, induction,
dispersion, and exchange). The number of groups using SAPT is
currently approaching 300. SAPT2008 is available free of charge at
http://www.physics.udel.edu/~szalewic/SAPT. We do require users to sign
a licence agreement which can be found on the web.
The main new features in SAPT2008 are (see the web page
for a list of other enhancements):
1. SAPT(DFT), i.e., SAPT based on a density-functional theory
description of monomers, implementing density fitting (both for local
and hybrid DFT functionals), see CPL 414, 111 (2005) and JCTC 2, 400
(2006). This method allows accurate calculations of interaction
energies for dimers with about 50 atoms, much larger than can be
treated with any other method of similar accuracy, see PCCP 9, 5561
(2007) and PCCP 10, 2735 (200.
2. Three-body SAPT(DFT), allowing calculations of three-body
nonadditive interaction energies, see JCP, 126, 194101 (2007).
3. SAPT(DFT) for open-shell high-spin dimers, see JCP 129, 084101
4. Interface for calculations of relativistic SAPT interaction energies
with the Douglas-Kroll-Hess Hamiltonian.
5. A significant speedup of standard SAPT codes.