9 Matching Annotations
  1. Jun 2020
  2. May 2020
  3. Apr 2020
  4. May 2019
    1. However, it is still often stated that the other orbital energies have no physical meaning, and that it is a pity that nothing like Koopmans' theorem to give meaning to the other occupied orbital energies exists. The truth could not be more different: it has been established22–25 that the KS orbital energies of the valence levels in molecules approximate the experimental ionization energies much more closely (typically at 0.1 eV level) than the Hartree–Fock orbital energies do (difference with IPs typically ∼1 eV).

      This is really one of the more spicy takes here. KS orbitals having no physical interpretation is often heard in the community, and here is a list of references and evidence that they do have physical significance.

  5. Oct 2017