Systematic optimization of long-range corrected hybrid density functionals

A general scheme for systematically modeling long-range corrected (LC) hybrid density functionals is proposed. Our resulting two LC hybrid functionals are shown to be accurate in thermochemistry, kinetics, and noncovalent interactions, when compared with common hybrid density functionals. The qualit...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 128; no. 8; p. 084106
Main Authors Chai, Jeng-Da, Head-Gordon, Martin
Format Journal Article
LanguageEnglish
Published United States 28.02.2008
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Summary:A general scheme for systematically modeling long-range corrected (LC) hybrid density functionals is proposed. Our resulting two LC hybrid functionals are shown to be accurate in thermochemistry, kinetics, and noncovalent interactions, when compared with common hybrid density functionals. The qualitative failures of the commonly used hybrid density functionals in some "difficult problems," such as dissociation of symmetric radical cations and long-range charge-transfer excitations, are significantly reduced by the present LC hybrid density functionals.
ISSN:0021-9606
DOI:10.1063/1.2834918