XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Linearity condition for orbital energies for hybrid functionals
Yutaka Imamura,1 Rie Kobayashi1 and Hiromi Nakai1,2
1Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, JAPAN

2Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, JAPAN
 
We propose the linearity condition for constructing an orbital-specific (OS) hybrid functional. The developed OS hybrid functional provides accurate ionization potentials (IPs) of core and valence orbitals for molecules containing 2nd and 3rd row atoms in the sense of Koopmans' theorem. The reaction barrier and dissociation curves are also well reproduced by the OS hybrid functional.


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