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Dispersion-corrected energy decomposition analysis for intermolecular interactions based on the BLW and dDXDM methods

Stephan N Steinmann1, Clemence Corminboeuf, Wei Wu

  • 1Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.

The Journal of Physical Chemistry. A
|May 12, 2011
PubMed
Summary

The block-localized wave function-electron density (BLW-ED) method now includes dispersion corrections. This reveals dispersion interactions are an independent component in energy decomposition analysis, minimally affecting polarization and charge transfer.

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