Core ionization potentials from self-interaction corrected Kohn-Sham orbital energies.

摘要: We propose a simple self-interaction correction to Kohn-Sham orbital energies in order apply ground state density functional theory accurate predictions of core electron binding and chemical shifts. The proposition is explored through series calculations organic compounds different sizes types. Comparison made versus experiment the “ΔKohn-Sham” method employing separate optimizations hole states, with use B3LYP basis sets. A parameter α introduced for best fitting computed experimental ionization potentials. It found that internal parametrizations terms set expansions can be well controlled. With unique α=0.72 larger than 6-31G, (IPs) corrected fit quite values. Hence, seem provide promising tool for...