Berlin 2012 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 15: Poster: New Instruments and Methods
CPP 15.15: Poster
Dienstag, 27. März 2012, 18:15–20:15, Poster A
Revised self-consistent continuum solvation in electronic-structure calculations — Oliviero Andreussi1, •Ismaila Dabo2, and Nicola Marzari1 — 1Theory and Simulation of Materials, École Polytechnique Fédérale de Lausanne — 2CERMICS, Project-team INRIA Micmac, Université Paris-Est
The solvation model proposed by Fattebert and Gygi [1] and Scherlis et al. [2] is reformulated, overcoming some of the numerical limitations encountered and extending its range of applicability. The resulting self-consistent continuum solvation (SCCS) [3] model provides a very effective and compact fit of computational and experimental data, whereby the static dielectric constant of the solvent and one parameter allow to fit the electrostatic energy provided by the PCM model with a mean absolute error of 0.3 kcal/mol on a set of 240 neutral solutes. Two parameters allow to fit experimental solvation energies on the same set with a mean absolute error of 1.3 kcal/mol. A detailed analysis of these results, broken down along different classes of chemical compounds, shows that several classes of organic compounds display very high accuracy, with solvation energies in error of 0.3-0.4 kcal/mol, whereby larger discrepancies are mostly limited to self-dissociating species and strong hydrogen-bond forming compounds.
[1] J. L. Fattebert and F. Gygi, J. Comput. Chem. 23, 662 (2002).
[2] D. A. Scherlis, J. L. Fattebert, F. Gygi, M. Cococcioni, and N. Marzari, J. Chem. Phys. 124, 074103 (2006).
[3] O. Andreussi, I. Dabo and N. Marzari, submitted to J. Chem. Phys.