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Understanding discrepancies in noncovalent interaction energies from wavefunction theories for large molecules

Author

Listed:
  • Tobias Schäfer

    (TU Wien)

  • Andreas Irmler

    (TU Wien)

  • Alejandro Gallo

    (TU Wien)

  • Andreas Grüneis

    (TU Wien)

Abstract

Are the currently used reference methods to approximately solve the many-electron Schrödinger equation accurate enough? Here, we investigate recently reported discrepancies of noncovalent interaction energies for large molecules predicted by two of the most widely-trusted many-electron theories: diffusion quantum Monte Carlo and coupled-cluster theory. We are able to unequivocally pin down the main source of the puzzling discrepancies and present modifications to widely-used coupled-cluster methods needed for more accurate noncovalent interaction energies of large molecules on the hundred-atom scale. This is of critical impact for a wide range of applications which rely on highly-accurate interaction energies between large and polarizable molecules.

Suggested Citation

  • Tobias Schäfer & Andreas Irmler & Alejandro Gallo & Andreas Grüneis, 2025. "Understanding discrepancies in noncovalent interaction energies from wavefunction theories for large molecules," Nature Communications, Nature, vol. 16(1), pages 1-7, December.
    • Handle: RePEc:nat:natcom:v:16:y:2025:i:1:d:10.1038_s41467-025-64104-8
    DOI: 10.1038/s41467-025-64104-8
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    References listed on IDEAS

    as
    1. Yasmine S. Al-Hamdani & Péter R. Nagy & Andrea Zen & Dennis Barton & Mihály Kállay & Jan Gerit Brandenburg & Alexandre Tkatchenko, 2021. "Interactions between large molecules pose a puzzle for reference quantum mechanical methods," Nature Communications, Nature, vol. 12(1), pages 1-12, December.
    2. Dzmitry Firaha & Yifei Michelle Liu & Jacco Streek & Kiran Sasikumar & Hanno Dietrich & Julian Helfferich & Luc Aerts & Doris E. Braun & Anders Broo & Antonio G. DiPasquale & Alfred Y. Lee & Sarah Meu, 2023. "Predicting crystal form stability under real-world conditions," Nature, Nature, vol. 623(7986), pages 324-328, November.
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