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Excitation energies of benzene from Kohn-Sham theory

✍ Scribed by Handy, Nicholas C.; Tozer, David J.

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 166 KB
Volume: 20
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(19990115)20:1<106::aid-jcc11>3.0.co;2-p

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✦ Synopsis

Singlet and triplet vertical excitation energies are determined for benzene using time-dependent Kohn᎐Sham density functional theory. The potential of the HCTH continuum functional is explicitly corrected, using a recently developed procedure, to impose the appropriate y1rr q C asymptotic Ž U . Ž . behavior. The 48 valence ª and Rydberg ª n s 3 excitation energies computed using this corrected potential have a mean absolute error of 0.12 eV.

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