State-Of-The-Art Computations of Vertical Electron Affinities with the Extended Koopmans’ Theorem Integrated with the CCSD(T) Method-Reference-Cited by-同舟云学术

State-Of-The-Art Computations of Vertical Electron Affinities with the Extended Koopmans’ Theorem Integrated with the CCSD(T) Method

Published:2021-11-02 Issue:12 Volume:17 Page:7648-7656
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ermiş Betül¹,Ekinci Emel¹,Bozkaya Uğur¹^ORCID

Affiliation:

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

Funder

European Cooperation in Science and Technology

T??rkiye Bilimsel ve Teknolojik Ara??tirma Kurumu

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00938

Reference64 articles.

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