Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory

Time dependent density functional methods are applied in the adiabatic approximation to compute low-lying electronic excitations of N2, ethylene, formaldehyde, pyridine and porphin. Out of various local, gradient-corrected and hybrid (including exact exchange) functionals, the best results are obtained for the three-parameter Lee-Yang-Parr (B3LYP) functional proposed by Becke. B3LYP yields excitation energies about 0.4 eV too low but typically gives the correct ordering of states and constitutes a considerable improvement over HF-based approaches requiring comparable numerical work.

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