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Density Functional Theory and Hydrogen Bonds: Are We There Yet?

  • Density functional theory (DFT) has become more successful at introducing dispersion interactions, and can be thus applied to a wide range of systems. Amongst these are systems that contain hydrogen bonds, which are extremely important for the biological regime. Here, the description of hydrogen-bonded interactions by DFT with and without dispersion corrections is investigated. For small complexes, for which electrostatics are the determining factor in the intermolecular interactions, the inclusion of dispersion with most functionals yields large errors. Only for larger systems, in which van der Waals interactions are more important, do dispersion corrections improve the performance of DFT for hydrogen-bonded systems. None of the studied functionals, including double hybrid functionals (with the exception of DSD-PBEP86 without dispersion corrections), are more accurate than MP2 for the investigated species.

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Author:Adrian Daniel Boese
ISSN:1439-4235 (print)
ISSN:1439-7641 (online)
Pubmed Id:http://www.ncbi.nlm.nih.gov/pubmed?term=25688988
Parent Title (English):ChemPhysChem : a European journal of chemical physics and physical chemistry
Place of publication:Weinheim
Document Type:Article
Year of first Publication:2015
Year of Completion:2015
Release Date:2017/03/27
Tag:ab initio calculations; basis sets; density functional calculations; hydrogen bonds; intermolecular interactions
First Page:978
Last Page:985
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer Review:Referiert