Response to ‘‘Comment on ‘The exactness of the extended Koopmans’ theorem: A numerical study’’ [J. Chem. Phys. 99, 6221 (1993)]

Sundholm, Dage; Olsen, Jeppe
October 1993
Journal of Chemical Physics;10/15/1993, Vol. 99 Issue 8, p6222
Academic Journal
The exactness of the extended Koopmans’ theorem (EKT) has been studied by performing extensive multiconfiguration Hartree–Fock and configuration interaction calculations on excited states of Be and Be+. The results show that the EKT ionization potential for the Be(1S) to Be+(2P) ionization is not equal to the energy difference between the cation and the neutral atom. For Be(3P), two of the EKT ionization potential values approach, in the limit of a complete basis, the values of the ionization potentials obtained as the appropriate energy difference.


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