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Yutaka Imamura, Rie Kobayashi and Hiromi Nakai Linearity condition for orbital energies in density functional theory (IV): Determination of range-determining parameter International Journal of Quantum Chemistry 113

Article first published online: 28 MAR 2012 | DOI: 10.1002/qua.24088

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Orbital-specific range-separated hybrid functionals with optimized range-determining parameters are introduced in this work and are found to exhibit a less fractional-occupation-number electron dependence of the orbital energy. They are successfully tested by computing ionization potentials for core and valence orbitals.

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