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20182021
most citedOrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy

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physics.chem-ph2018★ 19 cited

First-order symmetry-adapted perturbation theory for multiplet splittings

Konrad Patkowski, Piotr S. Żuchowski, Daniel G. A. Smith

We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinan…