Application of numerical basis sets to hydrogen bonded systems: A density functional theory study

Benedek, N, Snook, I, Latham, K and Yarovsky, I 2005, 'Application of numerical basis sets to hydrogen bonded systems: A density functional theory study', Journal of Chemical Physics, vol. 122, no. 14, pp. 1-8.


Document type: Journal Article
Collection: Journal Articles

Title Application of numerical basis sets to hydrogen bonded systems: A density functional theory study
Author(s) Benedek, N
Snook, I
Latham, K
Yarovsky, I
Year 2005
Journal name Journal of Chemical Physics
Volume number 122
Issue number 14
Start page 1
End page 8
Total pages 7
Publisher American Institute of Physics
Abstract We have investigated and compared the ability of numerical and Gaussian-type basis sets to accurately describe the geometries and binding energies of a selection of hydrogen bonded systems that are well studied theoretically and experimentally. The numerical basis sets produced accurate results for geometric parameters but tended to overestimate binding energies. However, a comparison of the time taken to optimize phosphinic acid dimer, the largest complex considered in this study, shows that calculations using numerical basis sets offer a definitive advantage where geometry optimization of large systems is required.
Subject Theoretical and Computational Chemistry not elsewhere classified
DOI - identifier 10.1063/1.1876152
Copyright notice © 2005 American Institute of Physics
ISSN 0021-9606
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