Excitation energies of benzene from Kohn
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Handy, Nicholas C.; Tozer, David J.
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Article
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1999
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John Wiley and Sons
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English
β 166 KB
π 1 views
Singlet and triplet vertical excitation energies are determined for benzene using time-dependent KohnαSham 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 Ε½ U . Ε½ .