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  A perturbative approach to multireference equation-of-motion coupled cluster

Lechner, M. H., Izsák, R., Nooijen, M., & Neese, F. (2021). A perturbative approach to multireference equation-of-motion coupled cluster. Molecular Physics, 119(21-22): e1939185. doi:10.1080/00268976.2021.1939185.

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tmph_a_1939185_sm9736.pdf (Supplementary material), 229KB
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 Creators:
Lechner, Marvin H.1, Author              
Izsák, Róbert1, 2, Author              
Nooijen, Marcel3, Author
Neese, Frank4, Author              
Affiliations:
1Research Group Izsák, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541707              
2Department of Chemistry and Biochemistry, Middlebury College, Middlebury, USA, ou_persistent22              
3Department of Chemistry, University of Waterloo, Waterloo, Canada, ou_persistent22              
4Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              

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Free keywords: Multireference methods; perturbation theory; coupled-cluster; transform-then-diagonalize; excited states
 Abstract: We introduce a variant of the multireference equation-of-motion coupled-cluster (MR-EOMCC) method where the amplitudes used for the similarity transformations are estimated from perturbation theory. Consequently, the new variant retains the many-body formalism, a reliance on at most two-body densities, and the state-universal character. As a non-iterative variant, computational costs are reduced, and no convergence difficulties with near-singular amplitudes can arise. Its performance was evaluated on several test sets covering transition metal atoms, small diatomics, and organic molecules against (near-)full CI quality reference data. We further highlight its efficacy on the weakly avoided crossing of LiF and place MR-EOMCC and the new variant into context with linear response theory. The accuracy of the variant was found to be at least on par with expectations for multireference perturbation theories, judging by the NEVPT2 method. The variant can be especially useful in multistate situations where the high accuracy of the iterative MR-EOMCC method is not required.

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Language(s): eng - English
 Dates: 2021-04-092021-05-312021-06-15
 Publication Status: Published online
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1080/00268976.2021.1939185
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Title: Molecular Physics
  Abbreviation : Mol. Phys.
Source Genre: Journal
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Publ. Info: London : Taylor & Francis
Pages: - Volume / Issue: 119 (21-22) Sequence Number: e1939185 Start / End Page: - Identifier: ISSN: 0026-8976
CoNE: https://pure.mpg.de/cone/journals/resource/954925264211