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Department of Chemistry and Department of Physics, Duke University, Durham, NC 27708
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Occupancy extrapolation can now compete with Bethe-Salpeter for excited state calculations, but with better performance on triplet and Rydberg states.
Correcting Kohn-Sham orbital energies with PyGSC slashes errors in electron affinity and ionization potential predictions by more than half, offering a more accurate and efficient route to electronic properties of large molecules.
