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  Local energy decomposition of coupled‐cluster interaction energies: Interpretation, benchmarks, and comparison with symmetry‐adapted perturbation theory

Altun, A., Izsák, R., & Bistoni, G. (2021). Local energy decomposition of coupled‐cluster interaction energies: Interpretation, benchmarks, and comparison with symmetry‐adapted perturbation theory. International Journal of Quantum Chemistry, 121(3): e26339. doi:10.1002/qua.26339.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0007-A919-F Version Permalink: http://hdl.handle.net/21.11116/0000-0007-A91A-E
Genre: Journal Article

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 Creators:
Altun, Ahmet1, Author              
Izsák, Róbert2, 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              

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Free keywords: correlation energy; DLPNO-CCSD(T); energy decomposition analysis; interaction energy; London dispersion; resolution of identity
 Abstract: Local energy decomposition analysis provides a breakdown of the domain‐based local pair natural orbital CCSD(T) [DLPNO‐CCSD(T)] energy into additive contributions representing the interaction between pairs of user‐defined fragments. Each of these fragment‐pairwise components can be further decomposed into a sum of physically meaningful terms, such as electrostatics, dispersion, and exchange. In this study, the dependence of such energy terms on the basis set size, the approximations used for the two‐electron integrals, and the localization scheme used for the virtual orbitals have been carefully evaluated on the interaction energies of the S66 benchmark set. A comparison with the energy components obtained at the SAPT2 + (3)δMP2 level of Symmetry‐Adapted Perturbation Theory is also provided.

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Language(s): eng - English
 Dates: 2020-04-112020-05-222020-06-072021-02-05
 Publication Status: Published in print
 Pages: 13
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/qua.26339
 Degree: -

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Title: International Journal of Quantum Chemistry
  Abbreviation : Int. J. Quantum Chem.
Source Genre: Journal
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Publ. Info: New York : John Wiley & Sons, Inc.
Pages: - Volume / Issue: 121 (3) Sequence Number: e26339 Start / End Page: - Identifier: ISSN: 0020-7608
CoNE: https://pure.mpg.de/cone/journals/resource/954925407745