Orbital-optimized DFT with plane waves yields useful absorption intensities for single-configuration Rydberg states but fails for multi-configurational states, with median errors of ~29% vs ~189%.
An ab initio exciton model including charge-transfer excited states
2 Pith papers cite this work, alongside 127 external citations. Polarity classification is still indexing.
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physics.chem-ph 2years
2026 2verdicts
CONDITIONAL 2representative citing papers
Plane-wave orbital-optimized DFT gives reliable dipole moments for diffuse Rydberg states where atom-centered basis sets fail, and PBE0 is the best functional tested.
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