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  Single‐reference coupled cluster methods for computing excitation energies in large molecules: The efficiency and accuracy of approximations

Izsák, R. (2020). Single‐reference coupled cluster methods for computing excitation energies in large molecules: The efficiency and accuracy of approximations. Wiley Interdisciplinary Reviews: Computational Molecular Science, 10(3): e1445. doi:10.1002/wcms.1445.

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 Creators:
Izsák, Róbert1, Author              
Affiliations:
1Research Group Izsák, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541707              

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Free keywords: accuracy; coupled cluster; efficiency; excited states; single reference
 Abstract: While methodological developments in the last decade made it possible to compute coupled cluster (CC) energies including excitations up to a perturbative triples correction for molecules containing several hundred atoms, a similar breakthrough has not yet been reported for excited state computations. Accurate CC methods for excited states are still expensive, although some promising candidates for an efficient and accurate excited state CC method have emerged recently. This review examines the various approximation schemes with particular emphasis on their performance for excitation energies and summarizes the best state‐of‐the‐art results which may pave the way for a robust excited state method applicable to molecules of hundreds of atoms. Among these, special attention will be given to exploiting the techniques of similarity transformation, perturbative approximations as well as integral decomposition, local and embedding techniques within the equation of motion CC framework.

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Language(s): eng - English
 Dates: 2019-06-262019-08-162020-05-01
 Publication Status: Published online
 Pages: 29
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/wcms.1445
 Degree: -

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Title: Wiley Interdisciplinary Reviews: Computational Molecular Science
  Other : WIREs Computational Molecular Science
  Abbreviation : Wiley Interdiscip. Rev.: Comput. Mol. Sci.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Weinheim : Wiley Online Library
Pages: - Volume / Issue: 10 (3) Sequence Number: e1445 Start / End Page: - Identifier: ISSN: 1759-0884
CoNE: https://pure.mpg.de/cone/journals/resource/1759-0884