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  Open-Shell Variant of the London Dispersion-Corrected Hartree–Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies

Altun, A., Neese, F., & Bistoni, G. (2022). Open-Shell Variant of the London Dispersion-Corrected Hartree–Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies. Journal of Chemical Theory and Computation, 18(4), 2292-2307. doi:10.1021/acs.jctc.1c01295.

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Altun, Ahmet1, Author              
Neese, Frank2, Author              
Bistoni, Giovanni1, 3, Author              
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1Research Group Bistoni, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541703              
2Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              
3Department of Chemistry, Biology and Biotechnology, University of Perugia, 06123 Perugia, Italy, ou_persistent22              

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 Abstract: The London dispersion (LD)-corrected Hartree–Fock (HF) method (HFLD) is an ab initio approach for the quantification and analysis of noncovalent interactions (NCIs) in large systems that is based on the domain-based local pair natural orbital coupled-cluster (DLPNO-CC) theory. In the original HFLD paper, we discussed the implementation, accuracy, and efficiency of its closed-shell variant. Herein, an extension of this method to open-shell molecular systems is presented. Its accuracy is tested on challenging benchmark sets for NCIs, using CCSD(T) energies at the estimated complete basis set limit as reference. The HFLD scheme was found to be as accurate as the best-performing dispersion-corrected exchange-correlation functionals, while being nonempirical and equally efficient. In addition, it can be combined with the well-established local energy decomposition (LED) for the analysis of NCIs, thus yielding additional physical insights.

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Language(s): eng - English
 Dates: 2021-12-222022-02-152022-04-12
 Publication Status: Published in print
 Pages: 16
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jctc.1c01295
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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: 18 (4) Sequence Number: - Start / End Page: 2292 - 2307 Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832