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|Title: ||Basis set convergence and performance of density functional theory including exact exchange contributions for geometries and harmonic frequencies|
|Authors: ||MARTIN, Jan|
|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.|
|ISI #: ||A1995TM99400010|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
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