Abstract
The performance of the local density functional (LDF) method in calculating the ultraviolet photoelectron spectra (UPS) of extended conjugated systems has been explored by a case study of free-base porphyrin, for which an experimental UPS is available. Four of the lowest ionization potentials (IPs) have been computed. The LDF IPs are in significantly better agreement with experiment than large-basis ab initio IPs obtained by Koopmans' theorem or ΔSCF calculations.
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