Structure and binding energies in van der Waals dimers : Comparison between density functional theory and correlated ab initio methods

@inproceedings{Johnson2006StructureAB,
  title={Structure and binding energies in van der Waals dimers : Comparison between density functional theory and correlated ab initio methods},
  author={Erin R. Johnson and Gino A DiLabio},
  year={2006}
}
Abstract Accurate modeling of complex systems relies on a correct description of van der Waals interactions. To understand their performance, we have examined six density functionals (B3LYP, TPSS, HCTH407, PW91, PBE1PBE and B971) and the MP2 method for their ability to predict binding energies and separations for 28 van der Waals dimers, involving dispersion, dipole–induced dipole, dipole–dipole and hydrogen-bonded interactions. The accuracy of all methods improves nearly monotonically with… CONTINUE READING

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