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Basis set limit coupled cluster study of H-bonded systems and assessment of more approximate methods

Boese, A. Daniel 1; Martin, Jan M. L.; Klopper, Wim ORCID iD icon 2
1 Forschungszentrum Karlsruhe (FZKA)
2 Institut für Physikalische Chemie (IPC), Karlsruher Institut für Technologie (KIT)


Hydrogen bonds are of utmost importance in both chemistry and biology. As the applicability of density functional theory and ab initio methods extends to ever larger systems and to liquids, an accurate description of such interactions is desirable. However, reference data are often lacking, and ab initio calculations are only possible and done in very small basis sets. Here, we present high level [CCSD(T)] ab initio reference calculations at the basis set limit on a large set of hydrogen-bonded systems and assess the accuracy of second-order perturbation theory (MP2). The possibilities of using basis set extrapolations for geometries and dissociation energies are discussed as well as the results of R12 methods and density functional and local correlation methods.

DOI: 10.1021/jp072431a
Zitationen: 86
Web of Science
Zitationen: 85
Zitationen: 86
Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Publikationstyp Zeitschriftenaufsatz
Publikationsmonat/-jahr 11.2007
Sprache Englisch
Identifikator ISSN: 1089-5639, 1520-5215
KITopen-ID: 110070154
HGF-Programm 43.02.01 (POF I, LK 01) Theorie nanoelektronischer Systeme
Erschienen in The journal of physical chemistry <Washington, DC> / A
Verlag American Chemical Society (ACS)
Band 111
Heft 43
Seiten 11122-11133
Nachgewiesen in Scopus
Web of Science
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