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  Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific Coupled Cluster Method

Brabec, J., Lang, J., Saitow, M., Pittner, J., Neese, F., & Demel, O. (2018). Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific Coupled Cluster Method. Journal of Chemical Theory and Computation, 14(3), 1370-1382. doi:10.1021/acs.jctc.7b01184.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0007-7129-C Version Permalink: http://hdl.handle.net/21.11116/0000-0007-712A-B
Genre: Journal Article

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 Creators:
Brabec, Jiri1, Author
Lang, Jakub1, 2, 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 in 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: This article reports development of a local variant of Mukherjee’s state-specific multireference coupled cluster method based on the domain-based pair natural orbital approach (DLPNO-MkCC). The current implementation is restricted to connected single and double excitations and model space with up to biexcited references. The performance of the DLPNO-MkCCSD was tested on calculations of tetramethyleneethane. The results show that above 99.9% of the correlation energy was recovered, with respect to the conventional MkCC method. To demonstrate the applicability of the method to large systems, singlet–triplet gaps of triangulene and bis(1-(2,6-diisopropylphenyl)-3,3,5,5-tetramethylpyrrolidine-2-ylidene)beryllium complex were studied. For the last system (105 atoms), we were able to perform a calculation in cc-pVTZ with 2158 basis functions on a single CPU in less than 9 days.

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Language(s): eng - English
 Dates: 2018-01-182018-03-13
 Publication Status: Published in print
 Pages: 13
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jctc.7b01184
 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: 14 (3) Sequence Number: - Start / End Page: 1370 - 1382 Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832