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  Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method

Lang, J., Brabec, J., Saitow, M., Pittner, J., Neese, F., & Demel, O. (2019). Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method. Physical Chemistry Chemical Physics, 21(9), 5022-5038. doi:10.1039/C8CP03577F.

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 Creators:
Lang, Jakub1, 2, Author
Brabec, Jiří1, Author
Saitow, Masaaki3, Author              
Pittner, Jiří1, Author
Neese, Frank3, Author              
Demel, Ondřej1, Author
Affiliations:
1J. Heyrovský Institute of Physical Chemistry, v.v.i., Academy of Sciences of the Czech Republic, Dolejškova 3, 18223 Prague 8, Czech Republic, ou_persistent22              
2Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University of Prague, Hlavova 2030, 12840 Prague 2, Czech Republic , ou_persistent22              
3Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society, ou_3023886              

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 Abstract: In this article we report an implementation of the perturbative triples correction to Mukherjee's state-specific multireference coupled cluster method based on the domain-based pair natural orbital approach (DLPNO-MkCC). We tested the performance of DLPNO-MkCCSD(T) in calculations involving tetramethyleneethane and isomers of naphthynes. These tests show that more than 97% of triples energy was recovered with respect to the canonical MkCCSD(T) method, which together with the DLPNO-MkCCSD part accounts for about 99.70–99.85% of the total correlation energy. The applicability of the method was demonstrated on calculations of singlet–triplet gaps for several large systems: triangulene, dynemicin A, and a beryllium complex.

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Language(s): eng - English
 Dates: 2018-06-062019-01-312019-03-07
 Publication Status: Published in print
 Pages: 27
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/C8CP03577F
 Degree: -

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Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
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Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: - Volume / Issue: 21 (9) Sequence Number: - Start / End Page: 5022 - 5038 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1