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

Tobias Schäfer (), Andreas Irmler (), Alejandro Gallo and Andreas Grüneis ()
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Tobias Schäfer: TU Wien
Andreas Irmler: TU Wien
Alejandro Gallo: TU Wien
Andreas Grüneis: TU Wien

Nature Communications, 2025, vol. 16, issue 1, 1-7

Abstract: 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.

Date: 2025
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Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:16:y:2025:i:1:d:10.1038_s41467-025-64104-8

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DOI: 10.1038/s41467-025-64104-8

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