Université Paul Sabatier - Bat. 3R1b4 - 118 route de Narbonne 31062 Toulouse Cedex 09, France

Accueil > Séminaires > 2019

Assessment of correlation-exchange functionals to calculate dispersion coefficients.

Alfredo M.J. Sánchez de Merás, Department of Physical Chemistry. University of Valencia.

A well-established method to estimate dispersion energies is based on the evaluation of the so- called C6 coefficients as well as other higher order coefficients. In this seminar a comparison between C6 results from coupled cluster and DFT calculations will be presented with the aim of finding a cheap although accurate strategy for the determination of such coefficient. Fur- thermore, some preliminary studies on the computation of C8 coefficients will also be shown. Finally, applications of the calculated coefficients to construct intermolecular force fields for Molecular Dynamics simulations will be introduced.