MRSF-TDDFT misses some singly-excited configurations and yields unreliable excited-state energies with discontinuities when its triplet reference abruptly changes electronic character.
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Limitations of MRSF-TDDFT for Applications in Photochemistry
MRSF-TDDFT misses some singly-excited configurations and yields unreliable excited-state energies with discontinuities when its triplet reference abruptly changes electronic character.