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Let me tell you:Koopmans' theorem is an approximation in molecular orbital theory, such as density functional theory, or Hartree-Fock theory, in which the first ionization energy of a molecule is equal to the energy of the highest occupied molecular orbital (the HOMO), and the electron affinity is the negative of the energy of the lowest unoccupied, i.e. virtual, orbital (the LUMO). Electron affinities calculated via Koopmans' theorem are usually quite poor. The theorem is named after Tjalling Koopmans.

[ Last edited by lvzhu2007 on 2007-9-7 at 22:03 ]
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