Dispersion corrections to density functional theory for water aromatic interaction


U. Zimmerli, M. Parrinello, P. Koumoutsakos, Journal of Chemical Physics, 120(6), 2693-2699, 2004



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 C(6)r(-6) term is introduced that is damped at short range. The coefficient C-6 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 Moller-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. (C) 2004 American Institute of Physics.

DOI: 10.1063/1.1637034