Benchmarking Nanoscale Noncovalent Complexes at the Two-Hundred-Atom Scale with Converged Local CCSD(T)

Description

Ka Un Lao presents a 2026 benchmark set for the weak forces that hold large molecule groups together. Such forces drive how molecules recognize each other and assemble, yet testing calculation methods on huge complexes is costly. His set, called vL27, holds 27 complexes of up to 205 atoms.

Reference energies came from a high-grade quantum method pushed to its accuracy limit. Checks against exact calculations confirmed the approach holds at this large scale. Energy breakdowns showed that spread-out attraction, called dispersion, dominates most complexes, even some with hydrogen bonds. Cheaper methods were then graded against the set. A few paired methods matched both total energies and rankings well.

Catalog record

Source: https://europepmc.org/articles/PMC13244456