pith. sign in

triplet-like

This is identical to the variational conditions for the restricted open shell singlet derived in Refs [22, 42] · DOI 10.5281/zenodo.20326636

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Excited States from Restricted Open Shell Plane-Wave DFT

physics.chem-ph · 2026-05-27 · unverdicted · novelty 5.0

ROKS DFT implemented in VASP produces singlet excitation energies within ~30 meV of Q-Chem for eight molecules and vertical excitations differing by ~0.21 eV from TDDFT for MgO with an oxygen vacancy.

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  • Excited States from Restricted Open Shell Plane-Wave DFT physics.chem-ph · 2026-05-27 · unverdicted · none · ref 3

    ROKS DFT implemented in VASP produces singlet excitation energies within ~30 meV of Q-Chem for eight molecules and vertical excitations differing by ~0.21 eV from TDDFT for MgO with an oxygen vacancy.