Comment on “Ionization potentials and electron affinities from the extended Koopmans’ theorem applied to energy derivative density matrices: The EKTMPn and EKTQCISD methods” [J. Chem. Phys. 107 , 6804 (1997)]

In the subject article, it is stated that “the EKTMP2 formalism is certain to replace the Koopmans’ theorem as the ‘black box’ estimator of ionization potentials” and by inference, for electron affinities. It is shown that semiempirical MINDO/3 multiconfiguration interaction ionization potentials fo...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 108; no. 20; pp. 8749 - 8750
Main Authors Chen, Edward S., Chen, Edward C. M., Kozanecki, N.
Format Journal Article
LanguageEnglish
Published 22.05.1998
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Summary:In the subject article, it is stated that “the EKTMP2 formalism is certain to replace the Koopmans’ theorem as the ‘black box’ estimator of ionization potentials” and by inference, for electron affinities. It is shown that semiempirical MINDO/3 multiconfiguration interaction ionization potentials for the five aromatic hydrocarbons considered in the article are as accurate as the EKT values. No theoretical EKT electron affinities are presented in the subject article. Experimental and theoretical electron affinities for a number of aromatic hydrocarbons calculated using MINDO/3 with MCCI are presented to be matched by any other estimator.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.476412