Dispersion corrections to density functionals for water aromatic interactions.

  title={Dispersion corrections to density functionals for water aromatic interactions.},
  author={Urs Zimmerli and Michele Parrinello and Petros Koumoutsakos},
  journal={The Journal of chemical physics},
  volume={120 6},
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… 

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