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  SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals

Pavošević, F., Peng, C., Pinski, P., Riplinger, C., Neese, F., & Valeev, E. F. (2017). SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals. The Journal of Chemical Physics, 146(17): 174108. doi:10.1063/1.4979993.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0007-7132-1 Version Permalink: http://hdl.handle.net/21.11116/0000-0007-7133-0
Genre: Journal Article

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 Creators:
Pavošević, Fabijan1, Author
Peng, Chong1, Author
Pinski, Peter2, Author              
Riplinger, Christoph2, Author              
Neese, Frank2, Author              
Valeev, Edward F.1, Author
Affiliations:
1Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA, ou_persistent22              
2Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society, ou_3023886              

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 Abstract: In this work, we present a linear scaling formulation of the coupled-cluster singles and doubles with perturbative inclusion of triples (CCSD(T)) and explicitly correlated geminals. The linear scaling implementation of all post-mean-field steps utilizes the SparseMaps formalism [P. Pinski et al., J. Chem. Phys. 143, 034108 (2015)]. Even for conservative truncation levels, the method rapidly reaches near-linear complexity in realistic basis sets, e.g., an effective scaling exponent of 1.49 was obtained for n-alkanes with up to 200 carbon atoms in a def2-TZVP basis set. The robustness of the method is benchmarked against the massively parallel implementation of the conventional explicitly correlated coupled-cluster for a 20-water cluster; the total dissociation energy of the cluster (∼186 kcal/mol) is affected by the reduced scaling approximations by only ∼0.4 kcal/mol. The reduced scaling explicitly correlated CCSD(T) method is used to examine the binding energies of several systems in the L7 benchmark data set of noncovalent interactions.

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Language(s): eng - English
 Dates: 2017-05-022017-05-07
 Publication Status: Published in print
 Pages: 10
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/1.4979993
 Degree: -

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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 146 (17) Sequence Number: 174108 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226