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  A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods

Kozma, B., Tajti, A., Demoulin, B., Izsák, R., Nooijen, M., & Szalay, P. G. (2020). A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods. Journal of Chemical Theory and Computation, 16(7), 4213-4225. doi:10.1021/acs.jctc.0c00154.

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Kozma, Balázs1, Author
Tajti, Attila1, Author
Demoulin, Baptiste2, Author           
Izsák, Róbert2, Author           
Nooijen, Marcel3, Author
Szalay, Péter G.1, Author
Affiliations:
1Institute of Chemistry, Laboratory of Theoretical Chemistry, ELTE Eötvös Loránd University, P.O. Box 32, H-1518, Budapest 112, Hungary, ou_persistent22              
2Research Group Izsák, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541707              
3Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada, ou_persistent22              

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 Abstract: The numerous existing publications on benchmarking quantum chemistry methods for excited states rarely include Charge Transfer (CT) states, although many interesting phenomena in, e.g., biochemistry and material physics involve the transfer of electrons between fragments of the system. Therefore, it is timely to test the accuracy of quantum chemical methods for CT states, as well. In this study we first propose a new benchmark set consisting of dimers having low-energy CT states. On this set, the vertical excitation energy has been calculated with Coupled Cluster methods including triple excitations (CC3, CCSDT-3, CCSD(T)(a)*), as well as with methods including full or approximate doubles (CCSD, STEOM-CCSD, CC2, ADC(2), EOM-CCSD(2)). The results show that the popular CC2 and ADC(2) methods are much less accurate for CT states than for valence states. On the other hand, EOM-CCSD seems to have similar systematic overestimation of the excitation energies for both types of states. Among the triples methods the novel EOM-CCSD(T)(a)* method including noniterative triple excitations is found to stand out with its consistently good performance for all types of states, delivering essentially EOM-CCSDT quality results.

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Language(s): eng - English
 Dates: 2020-02-152020-06-052020-07-14
 Publication Status: Published in print
 Pages: 13
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jctc.0c00154
 Degree: -

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Title: Journal of Chemical Theory and Computation
  Abbreviation : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 16 (7) Sequence Number: - Start / End Page: 4213 - 4225 Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832