State-of-the-Art Computations of Vertical Ionization Potentials with the Extended Koopmans’ Theorem Integrated with the CCSD(T) Method

Author:

Bozkaya Uğur1ORCID,Ünal Aslı1

Affiliation:

1. Department of Chemistry, Hacettepe University, Ankara 06800, Turkey

Funder

European Cooperation in Science and Technology

T?rkiye Bilimsel ve Teknolojik Arastirma Kurumu

T?rkiye Bilimler Akademisi

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Reference71 articles.

1. Shavitt, I.; Bartlett, R. J. Many-Body Methods in Chemistry and Physics, 1st ed. Cambridge Press: New York, 2009; pp 443–449.

2. Simons, J. In Theory and Applications of Computational Chemistry: The First Forty Years; Dykstra, C. E., Frenking, G., Kim, K. S., Scuseria, G., Eds. Elsevier: Oxford, U.K., 2005; pp 443–464.

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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