Title
Importance of anisotropy in the evaluation of dispersion interactionsImportance of anisotropy in the evaluation of dispersion interactions
Author
Faculty/Department
Faculty of Sciences. Chemistry
Research group
Structural chemistry group
Publication type
article
Publication
Lancaster, Pa,
Subject
Physics
Chemistry
Source (journal)
Physical review : A : atomic, molecular and optical physics. - Lancaster, Pa, 1990 - 2015
Volume/pages
83(2011):2, p. 024501,1-024501,4
ISSN
1094-1622
1050-2947
ISI
000287358100014
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The evaluation of dispersion interaction energies, with the goal of correcting the performance of density functional theory (DFT) methods, is currently a topic of intensive research. Most of the dispersion-corrected DFT methods (DFT-D) rely on an additive correction expression based on the use of isotropic dispersion coefficients. This, however, undermines an important aspect of the interaction, i.e., its anisotropic nature. We demonstrate that, for systems of sufficient size, such as benzene dimers and DNA base pairs, the inclusion of anisotropy, through the use of the Hirshfeld method, results in an increase of dispersion energy values by up to 30%.
Full text (open access)
https://repository.uantwerpen.be/docman/irua/584e61/131c8e0e.pdf
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