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 Proper...
Wenhao He, Xu Chen, Noah Song et al.
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