The localized Hartree–Fock method for a self-interaction free Kohn–Sham potential: applications to closed and open-shell molecules

Abstract

The localized Hartree–Fock and the open-shell LHF (OSLHF) approaches are reviewed and rederived under a unique formalism. Three different treatments of the OSLHF correction term are discussed and results for excitation energies are presented for small- and medium-size closed- and open-shell molecules.