Basis set convergence and performance of density functional theory including exact exchange contributions for geometries and harmonic frequencies

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 geome...

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Veröffentlicht in:	Molecular physics 1995-12, Vol.86 (6), p.1437-1450
Hauptverfasser:	Martin, Jan M.L., El-Yazal, Jamal, François, Jean-Pierre
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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