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
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.