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  Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations

Altun, A., Ghosh, S., Riplinger, C., Neese, F., & Bistoni, G. (2021). Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations. The Journal of Physical Chemistry A, 125(45), 9932-9939. doi:10.1021/acs.jpca.1c09106.

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Altun, Ahmet1, Author              
Ghosh, Soumen2, Author              
Riplinger, Christoph3, Author
Neese, Frank4, Author              
Bistoni, Giovanni1, Author              
Affiliations:
1Research Group Bistoni, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541703              
2Research Group Izsák, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541707              
3FAccTs GmbH, Rolandstrasse 67, 50677 Köln, Germany, ou_persistent22              
4Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              

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 Abstract: Over the last two decades, the local approximation has been successfully used to extend the range of applicability of the “gold standard” singles and doubles coupled-cluster method with perturbative triples CCSD(T) to systems with hundreds of atoms. The local approximation error grows in absolute value with the increasing system size, i.e., by increasing the number of electron pairs in the system. In this study, we demonstrate that the recently introduced two-point extrapolation scheme for approaching the complete pair natural orbital (PNOs) space limit in domain-based pair natural orbital CCSD(T) calculations drastically reduces the dependence of the error on the system size, thus opening up unprecedented opportunities for the calculation of benchmark quality relative energies for large systems.

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Language(s): eng - English
 Dates: 2021-10-202021-10-242021-11-032021-11-18
 Publication Status: Published in print
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jpca.1c09106
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Title: The Journal of Physical Chemistry A
  Abbreviation : J. Phys. Chem. A
Source Genre: Journal
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Publ. Info: Columbus, OH : American Chemical Society
Pages: 215 Volume / Issue: 125 (45) Sequence Number: - Start / End Page: 9932 - 9939 Identifier: ISSN: 1089-5639
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766_4