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<p>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.</p>

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

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年10月14日

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  • Tobias Schäfer,
  • Andreas Irmler,
  • Alejandro Gallo,
  • Andreas Grüneis

摘要

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.