Coupled-cluster molecular properties across the main group that extrapolate beyond training size
Coupled-cluster theory defines the accuracy standard for molecular electronic-structure properties but scales too steeply for routine application, whereas density-functional theory is affordable yet systematically biased. We resolve this trade-off with a single equivariant network, HARP (Hamiltonian Read-out for Properties), that predicts an effective one-electron Hamiltonian from one inexpensive B3LYP/def2-SVP calculation and derives a broad suite of properties from it (energy, optical gap, dipole, quadrupole, polarizability, Mulliken atomic charges, and Mayer bond orders) at coupled-cluster accuracy across nine main-group elements, including the under-served phosphorus, sulfur, and chlo...
| Authors | Wenhao He, Xu Chen, Noah Song et al. |
|---|---|
| Primary category | physics.chem-ph |
| Published | 18 August 2026 |
| Last updated at source | 1 October 2026 |
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