van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes

van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes

In previous work (J. Chem. Theory Comput. 2009, 5, 719), we assessed the performance of standard semilocal exchange-correlation density functionals plus the nonempirical dispersion model of Becke and Johnson (J. Chem. Phys. 2007, 127, 154108) on binding energy curves of rare-gas diatomics. The resul...

Full description

Saved in:
Bibliographic Details
Published in:Journal of chemical theory and computation Vol. 6; no. 4; pp. 1081 - 1088
Main Authors: Kannemann, Felix O, Becke, Axel D
Format: Journal Article
Language:English
Published: American Chemical Society 13-04-2010
Subjects:
Quantum Electronic Structure
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:In previous work (J. Chem. Theory Comput. 2009, 5, 719), we assessed the performance of standard semilocal exchange-correlation density functionals plus the nonempirical dispersion model of Becke and Johnson (J. Chem. Phys. 2007, 127, 154108) on binding energy curves of rare-gas diatomics. The results were encouraging. In this work, we extend our study to 65 intermolecular complexes representing a wide variety of van der Waals interactions including dispersion, hydrogen bonding, electrostatic, and stacking. Comparisons are made with other density-functional methods for van der Waals interactions in the literature.
ISSN:1549-9618
1549-9626
DOI:10.1021/ct900699r