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Dispersion Corrections to Density Functionals for Water Aromatic Interactions

Overview
Journal J Chem Phys
Specialties Biophysics
Chemistry
Date 2004 Jul 23
PMID 15268413
Citations 18
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Abstract

We investigate recently published methods for extending density functional theory to the description of long-range dispersive interactions. In all schemes an empirical correction consisting of a C6r(-6) term is introduced that is damped at short range. The coefficient C6 is calculated either from average molecular or atomic polarizabilities. We calculate geometry-dependent interaction energy profiles for the water benzene cluster and compare the results with second-order Møller-Plesset calculations. Our results indicate that the use of the B3LYP functional in combination with an appropriate mixing rule and damping function is recommended for the interaction of water with aromatics.

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