The Role of the Basis Set: Assessing Density Functional Theory

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dc.creatorBoese, A. Daniel
dc.creatorMartin, Jan M. L.
dc.creatorHandy, Nicholas C.
dc.date2003-05-14
dc.date.accessioned2026-07-07T05:49:11Z
dc.date.available2026-07-07T05:49:11Z
dc.descriptionWhen developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Here, we assess several basis sets and functionals. In addition, the dependency of the semiempirical fits to a given basis set for a generalised gradient approximation and a hybrid functional is investigated. The resulting functionals are then tested for other basis sets, evaluating their errors and transferability.
dc.descriptionJournal of Chemical Physics, in press (305330JCP). [RevTeX 4 format]
dc.identifierhttps://arxiv.org/abs/physics/0305060
dc.identifierhttp://arxiv.org/abs/physics/0305060
dc.identifierJournal of Chemical Physics 119, 3005-3014 (2003)
dc.identifierdoi:10.1063/1.1589004
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/85305
dc.subjectChemical Physics
dc.subjectAtomic Physics
dc.subjectComputational Physics
dc.titleThe Role of the Basis Set: Assessing Density Functional Theory
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