Orbital energy analysis with respect to LDA and self-interaction corrected exchange-only potentials

The Krieger-Li-Iafrate approximation was used to analyze the self-interaction corrections in atomic and molecular systems in the exchange-only context. Results show that the asymptotic behavior can be achieved, if only the contribution of the highest occupied molecular orbital (HOMO) was considered. A linear relationship was found to exist between the self-interacting corrections (SIC) orbital energies and those obtained with local density approximation (LDA), indicating a constant shift between the LDA and SIC orbital energies.