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An effective exact-exchange Kohn–Sham approach for the treatment of excited electronic states, the generalized adiabatic connection open-shell localized Hartree–Fock (GAC-OSLHF) method is presented. The GAC-OSLHF method is based on the generalized adiabatic connection Kohn–Sham formalism and therefore capable of treating excited electronic states, which are not the energetically lowest of their symmetry. The method is self-interaction free and allows for a fully self-consistent computation of excited valence as well as Rydberg states. Results for atoms and small- and medium-size molecules are presented and compared to restricted open-shell Hartree–Fock (ROHF) and time-dependent density-functional results as well as to experimental data. While GAC-OSLHF and ROHF results are quite close to each other, the GAC-OSLHF method shows a much better convergence behavior. Moreover, the GAC …
American Institute of Physics
Publication date: 
22 Jun 2005

Vincenzo Vitale, Fabio Della Sala, Andreas Görling

Biblio References: 
Volume: 122 Issue: 24 Pages: 244102
The Journal of chemical physics