Physical Molecular Mechanics Method for Damped Dispersion.
Damped dispersion can be a significant component of the interaction energy in many physical and chemical processes, for example, physisorption and noncovalent complexation. For physically interpreting and modeling such processes, it is convenient to have an analytic method to calculate damped dispersion that is readily applicable across the entire periodic table. Of the available methods to calculate damped dispersion energy for interacting systems with overlapping charge distributions, we select symmetry-adapted perturbation theory (SAPT) as providing a reasonable definition, and of the possible analytic forms, we choose the D3(BJ) method. However, the available parametrizations of D3(BJ) include not only damped dispersion energy but also corrections for errors in specific exchange-correlation functionals. Here we present a parametrization that provides a physical measure of damped dispersion without such density functional corrections. The method generalizes an earlier method of Pernal and co-workers to all elements from hydrogen to plutonium.
Department of Chemistry, Nanoporous Materials Genome Center, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota , 207 Pleasant Street Southeast, Minneapolis, Minnesota 55455-0431, United States.
Pragya
http://orcid.org/0000-0002-5722-0894
P
Verma
Department of Chemistry, Nanoporous Materials Genome Center, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota , 207 Pleasant Street Southeast, Minneapolis, Minnesota 55455-0431, United States.
Bo
http://orcid.org/0000-0002-2863-2419
B
Wang
Department of Chemistry, Nanoporous Materials Genome Center, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota , 207 Pleasant Street Southeast, Minneapolis, Minnesota 55455-0431, United States.
Laura E
http://orcid.org/0000-0001-7927-2233
LE
Fernandez
Department of Chemistry, Nanoporous Materials Genome Center, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota , 207 Pleasant Street Southeast, Minneapolis, Minnesota 55455-0431, United States.
Donald G
http://orcid.org/0000-0002-7742-7294
DG
Truhlar