Inter- and intramolecular dispersion interactions

Abstract

We have investigated the performance of a variety of density functional methods for weak intra- and intermolecular dispersion interactions. Grimme's empirical dispersion correction method is shown to give a good description for these interactions and helps to improve the description of water-hexamer isomers, noble-gas dimers, hydrocarbon C(12)H(12) isomers… (More)
DOI: 10.1002/jcc.21693

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