Authors
John M Herbert, Leif D Jacobson, Ka Un Lao, Mary A Rohrdanz
Publication date
2012
Journal
Physical Chemistry Chemical Physics
Volume
14
Issue
21
Pages
7679-7699
Publisher
Royal Society of Chemistry
Description
A method that we have recently introduced for rapid computation of intermolecular interaction energies is reformulated and subjected to further tests. The method employs monomer-based self-consistent field calculations with an electrostatic embedding designed to capture many-body polarization (the “XPol” procedure), augmented by pairwise symmetry-adapted perturbation theory (SAPT) to capture dispersion and exchange interactions along with any remaining induction effects. A rigorous derivation of the XPol+SAPT methodology is presented here, which demonstrates that the method is systematically improvable, and moreover introduces some additional intermolecular interactions as compared to the more heuristic derivation that was presented previously. Applications to various non-covalent complexes and clusters are presented, including geometry optimizations and one-dimensional potential energy scans …
Total citations
20122013201420152016201720182019202020212022202320245938636797242