Work

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

Year: 2025

Type: article

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.

Source: Nature Communications

DOI: 10.1038/s41467-025-64104-8

Authors: Tobias Schäfer, Andreas Irmler, Alejandro Gallo, Andreas Grüneis

Institution: TU Wien

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $6,990

Funders: European Commission, Austrian Science Fund