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The Source of Some Empirical Density Functionals van der Waals Forces

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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. A 2025, 129, 11, 2806-2811
    A: New Tools and Methods in Experiment and Theory

    The Source of Some Empirical Density Functionals van der Waals Forces
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    • A. V. Leonov*
      A. V. Leonov
      M. V. Lomonosov Moscow State University, Leninskiye Gory, 1, Moscow 119991, Russia
      N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky Prospect, 47, Moscow 119991, Russia
      *Email: [email protected]
      More by A. V. Leonov
      Orcidhttps://orcid.org/0009-0000-0159-2886
    • D. U. Zaripov
      D. U. Zaripov
      N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky Prospect, 47, Moscow 119991, Russia
      HSE University, Myasnitskaya Ulitsa, 20, Moscow 101000, Russia
      More by D. U. Zaripov
    • R. Yu. Dokin
      R. Yu. Dokin
      N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky Prospect, 47, Moscow 119991, Russia
      More by R. Yu. Dokin
    • T. V. Losev
      T. V. Losev
      M. V. Lomonosov Moscow State University, Leninskiye Gory, 1, Moscow 119991, Russia
      N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky Prospect, 47, Moscow 119991, Russia
      More by T. V. Losev
      Orcidhttps://orcid.org/0000-0001-8699-4736
    • I. S. Gerasimov
      I. S. Gerasimov
      N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky Prospect, 47, Moscow 119991, Russia
      More by I. S. Gerasimov
      Orcidhttps://orcid.org/0000-0001-7762-2594
    • M. G. Medvedev*
      M. G. Medvedev
      N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky Prospect, 47, Moscow 119991, Russia
      HSE University, Myasnitskaya Ulitsa, 20, Moscow 101000, Russia
      *Email: [email protected]
      More by M. G. Medvedev
      Orcidhttps://orcid.org/0000-0001-7070-4052
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2025, 129, 11, 2806–2811
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    https://doi.org/10.1021/acs.jpca.4c07586
    Published March 7, 2025
    Copyright © 2025 American Chemical Society
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    Abstract

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    Density functional approximations became indispensable tools in many fields of chemistry due to their excellent cost-to-accuracy ratio. Still, consideration is required to select an appropriate approximation for each task. Highly parameterized Minnesota functionals are known for their excellent accuracy in reproducing thermochemical properties and, in particular, weak medium-range interactions. Here, we show that the latter ability of many Minnesota functionals comes from exploiting the basis set incompleteness. This finding shows how empirical functionals can trick their makers by learning to operate in a physics-defying way and likely explains the previously observed tendency of Minnesota functionals to distort electron densities. Thus, satisfaction of the Hellmann–Feynman theorem should be considered an important test and parameterization goal for the future generations of highly parameterized density functionals, including those based on neural networks.

    Copyright © 2025 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpca.4c07586.

    • List of studied functionals, energy calculations, force calculations, and issues solving (PDF)

    • All the code used for the analysis and the figures reproduction, interactive force curves, examples of input files for GAMESS and Gaussian (ZIP)

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    Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system: http://pubs.acs.org/page/copyright/permissions.html.

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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2025, 129, 11, 2806–2811
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpca.4c07586
    Published March 7, 2025
    Copyright © 2025 American Chemical Society
    Request reuse permissions

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