Excitation energies of benzene from Kohn-Sham theory

Abstract

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 −1/r+C asymptotic behavior. The 48 valence (π→π*) and Rydberg (π→n=3) excitation energies computed using this corrected potential have a mean absolute error of 0.12 eV. © 1999 John Wiley & Sons, Inc. J Comput Chem 20: 106–113, 1999