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Keywords:

  • linearity condition for orbital energies;
  • Hartree-Fock exchange;
  • orbital-specific hybrid functional;
  • range separation

Abstract

This study explores the determination of the range-determining parameter in the orbital-specific (OS) range-separated hybrid functional by the linearity condition for orbital energies. The OS range-separated hybrid functionals with the optimized range-determining parameters exhibit a less fractional-occupation-number electron dependence for orbital energies and successfully estimate ionization potentials for valence as well as inner valence and core orbitals in the sense of Koopmans' theorem. © 2012 Wiley Periodicals, Inc.