Spline implementation of generalized gradient approximations to the exchange-correlation functional and study of the sensitivity of density functional accuracy to localized domains of the reduced density gradient

Roberto Peverati, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

We present a natural cubic spline implementation of the exchange enhancement factor as a function of the reduced density gradient, and we demonstrate its performance by replicating the results of common GGA functionals. We also investigate the effect on the accuracy of various calculated properties of changing the shape of the exchange enhancement factor and an analogous factor for correlation. The properties considered are main group atomization energies, ionization potentials, electron affinities, proton affinities, alkyl bond dissociation energies, difficult hydrocarbon cases, barrier heights for chemical reactions, noncovalent interactions, atomic energies, metal bond energies, and main group bond lengths.

Original languageEnglish (US)
Pages (from-to)3983-3994
Number of pages12
JournalJournal of Chemical Theory and Computation
Volume7
Issue number12
DOIs
StatePublished - Dec 13 2011

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