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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3548

Title: Basis set convergence and performance of density functional theory including exact exchange contributions for geometries and harmonic frequencies
Authors: MARTIN, Jan
EL-YAZAL, Jamal
FRANCOIS, Jean-Pierre
Issue Date: 1995
Publisher: TAYLOR & FRANCIS LTD
Citation: MOLECULAR PHYSICS, 86(6). p. 1437-1450
Abstract: The performance of the Becke three-parameter Lee-Yang-Parr (B3LYP) method for geometries and harmonic frequencies has been compared with other density functional methods and accurate coupled cluster calculations, and its basis set convergence investigated. In a basis of [3s2p1d] quality, B3LYP geometries are more accurate than CCSD(T) due to an error compensation. Using simple additivity corrections, B3LYP/[4s3p2d1f] calculations allow the prediction of geometries to within 0.002 Angstrom, on average. Except for certain special cases where frequencies are especially sensitive to the basis set, B3LYP/[4s3p2d1f] frequencies do not represent a clear improvement over B3LYP/[3s2p1d], while the latter are of nearly the same quality as CCSD(T)/[3s2p1d]. Applications to ethylene, benzene, furan and pyrrole are presented. For the latter three molecules, our best structures and harmonic frequencies are believed to be the most accurate computed values available.
Notes: UNIV INSTELLING ANTWERP,INST MAT SCI,B-2610 WILRIJK,BELGIUM.Martin, JML, LIMBURGS UNIV CENTRUM,DEPT SBG,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM.
URI: http://hdl.handle.net/1942/3548
DOI: 10.1080/00268979500102841
ISI #: A1995TM99400010
ISSN: 0026-8976
Type: Journal Contribution
Appears in Collections: Research publications

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