Assessment of the extended Koopmans' theorem for the chemical reactivity: Accurate computations of chemical potentials, chemical hardnesses, and electrophilicity indices-Reference-Cited by-同舟云学术

Assessment of the extended Koopmans' theorem for the chemical reactivity: Accurate computations of chemical potentials, chemical hardnesses, and electrophilicity indices

Published:2015-10-13 Issue:3 Volume:37 Page:345-353
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Yildiz Dilan¹,Bozkaya Uğur¹

Affiliation:

1. Department of Chemistry; Atatürk University; Erzurum 25240 Turkey

Funder

Scientific and Technological Research Council of Turkey

Turkish Academy of Sciences Outstanding Young Scientist Award

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference85 articles.

1. Many – Body Methods in Chemistry and Physics

2. Equations of motion methods for computing electron affinities and ionization potentials

3. Analytic energy derivatives for ionized states described by the equation‐of‐motion coupled cluster method

4. A simple scheme for the direct calculation of ionization potentials with coupled-cluster theory that exploits established excitation energy methods

5. Perturbative treatment of the similarity transformed Hamiltonian in equation‐of‐motion coupled‐cluster approximations

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