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Yutaka Imamura, Rie Kobayashi and Hiromi Nakai Linearity condition for orbital energies in density functional theory (III): Benchmark of total energies Journal of Computational Chemistry 34

Article first published online: 13 FEB 2013 | DOI: 10.1002/jcc.23243

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The orbital-specific (OS) hybrid functionals, designed to satisfy the linearity condition for orbital energies (LCOE), can provide accurate total energies. Numerical assessment shows that total energies for He, He+, and He2+ are well reproduced by the OS hybrid functional in comparison with the conventional one. The assessment guarantees that the LCOE offers an accurate description of orbital energies and total energies.

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