Implementation of the SM12 Solvation Model into ADF and ADF-BAND
Date
2016-06-20
Authors
Peeples, Craig
Journal Title
Journal ISSN
Volume Title
Publisher
Journal Of Chemical Theory and Computation
Abstract
Modeling systems in liquid is imperative to chemistry, as many reactions take place in liquid, and nearly all of biochemistry is in the liquid state. Solvation Model 12 (SM12) is the newest Generalized Born Approximation iteration of a series of solvation models from Minnesota, it shows great promise for accurate, description of solutions. Shown is the full implementation of SM12 in to the pure Slater Type Orbital code, the Amsterdam Density Functional (ADF) package in particular. The model performs as well as its Gaussian Type Orbital counterpart. The model has been extended to account for periodic boundary conditions, as presented by the ADF-BAND code. The extension to infinite boundaries creates interesting edge effects that need to be taken into consideration, and are accounted for through cut off approximations and a screening function to ensure the potential is well-behaved.
Description
Keywords
Chemistry, Solvation, Density Functional Theory, Slater Type Orbitals
Citation
APA