Publication
Title
Accurate interaction energies at density functional theory level by means of an efficient dispersion correction
Author
Abstract
This paper presents an approach for obtaining accurate interaction energies at the density functional theory level for systems where dispersion interactions are important. This approach combines Becke and Johnson's [J. Chem. Phys. 127, 154108 (2007)] method for the evaluation of dispersion energy corrections and a Hirshfeld method for partitioning of molecular polarizability tensors into atomic contributions. Due to the availability of atomic polarizability tensors, the method is extended to incorporate anisotropic contributions, which prove to be important for complexes of lower symmetry. The method is validated for a set of 18 complexes, for which interaction energies were obtained with the B3LYP, PBE, and TPSS functionals combined with the aug-cc-pVTZ basis set and compared with the values obtained at the CCSD(T) level extrapolated to a complete basis set limit. It is shown that very good quality interaction energies can be obtained by the proposed method for each of the examined functionals, the overall performance of the TPSS functional being the best, which with a slope of 1.00 in the linear regression equation and a constant term of only 0.1 kcal/mol allows to obtain accurate interaction energies without any need of a damping function for complexes close to their exact equilibrium geometry.
Language
English
Source (journal)
The journal of chemical physics. - New York, N.Y.
Publication
New York, N.Y. : 2009
ISSN
0021-9606
Volume/pages
130:17(2009), p. 174101,1-174101,8
ISI
000266263100003
Full text (Publisher's DOI)
UAntwerpen
Faculty/Department
Research group
[E?say:metaLocaldata.cgzprojectinf]
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
E-info
Web of Science
Record
Identification
Creation 04.08.2009
Last edited 18.09.2017
To cite this reference