Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations

Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations

Standard density functional theory (DFT) is augmented with a damped empirical dispersion term. The damping function is optimized on a small, well balanced set of 22 van der Waals (vdW) complexes and verified on a validation set of 58 vdW complexes. Both sets contain biologically relevant molecules s...

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Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 28(2007), 2 vom: 30. Jan., Seite 555-69
1. Verfasser: Jurecka, Petr (VerfasserIn)
Weitere Verfasser: Cerný, Jirí, Hobza, Pavel, Salahub, Dennis R
Format: Aufsatz
Sprache:English
Veröffentlicht: 2007
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Comparative Study Journal Article Research Support, Non-U.S. Gov't Organic Chemicals