dear all,

in a recent paper, Chong, D.P., Gritsenko, O. V and
Baerends, E. J., JCP, 116, 2002, 1760. provided
interpretation of Kohn-sham orbitals as relaxed
vertical ionization potentials.

However, as far as i know, Koopman's theorm is not
valid for UHF orbitals? am i right, if so, how to get
ionization potentials for open-shell systems
(delta-SCF?).

any thoughts are well appreciated.

thanks in advance,

kiran

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Received on 2002-07-09 20:03:29