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http://hdl.handle.net/1942/3548
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DC Field | Value | Language |
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dc.contributor.author | MARTIN, Jan | - |
dc.contributor.author | EL-YAZAL, Jamal | - |
dc.contributor.author | FRANCOIS, Jean-Pierre | - |
dc.date.accessioned | 2007-11-29T08:03:31Z | - |
dc.date.available | 2007-11-29T08:03:31Z | - |
dc.date.issued | 1995 | - |
dc.identifier.citation | MOLECULAR PHYSICS, 86(6). p. 1437-1450 | - |
dc.identifier.issn | 0026-8976 | - |
dc.identifier.uri | http://hdl.handle.net/1942/3548 | - |
dc.description.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. | - |
dc.language.iso | en | - |
dc.publisher | TAYLOR & FRANCIS LTD | - |
dc.title | Basis set convergence and performance of density functional theory including exact exchange contributions for geometries and harmonic frequencies | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 1450 | - |
dc.identifier.issue | 6 | - |
dc.identifier.spage | 1437 | - |
dc.identifier.volume | 86 | - |
local.format.pages | 14 | - |
dc.description.notes | UNIV INSTELLING ANTWERP,INST MAT SCI,B-2610 WILRIJK,BELGIUM.Martin, JML, LIMBURGS UNIV CENTRUM,DEPT SBG,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM. | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.bibliographicCitation.oldjcat | A1 | - |
dc.identifier.doi | 10.1080/00268979500102841 | - |
dc.identifier.isi | A1995TM99400010 | - |
item.fullcitation | MARTIN, Jan; EL-YAZAL, Jamal & FRANCOIS, Jean-Pierre (1995) Basis set convergence and performance of density functional theory including exact exchange contributions for geometries and harmonic frequencies. In: MOLECULAR PHYSICS, 86(6). p. 1437-1450. | - |
item.accessRights | Closed Access | - |
item.contributor | MARTIN, Jan | - |
item.contributor | EL-YAZAL, Jamal | - |
item.contributor | FRANCOIS, Jean-Pierre | - |
item.fulltext | No Fulltext | - |
Appears in Collections: | Research publications |
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