Implementation of the SM12 Solvation Model into ADF and Comparison with COSMO

• DOI: 10.1021/acs.jctc.6b00410
• Publication Date: 2016-06-20T17:24:07Z
• Authors: Craig A. Peeples; Georg Schreckenbach
• Keywords: Cationic polymerization

In this article, an implementation of the newest iteration Minnesota solvation model, SM12, into Amsterdam density functional (ADF) computational package is presented. ADF makes exclusive use Slater-type orbitals (STO), which correctly represent true atomic for atoms, whereas SM12 and underlying charge model 5 (CM5) have previously only been tested on Gaussian-type (GTO). This new used to prove basis set independence both CM5 SM12. A detailed comparison COSMO models, as implemented in ADF, also We show that has a mean unsigned error (MUE) 0.68 kcal/mol 272 molecules water solvent, 4.10 MUE 112 charged ions water, 0.92 197 solvent calculations various molecules. outperforms all neutral performs well cationic molecules, falling short when anionic are taken consideration, likely due CM5's Hirshfeld charges their poor description though seems improve upon discrepancy.