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
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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