Finite-temperature spin-adapted ROKS and TDDFT are defined by Boltzmann-averaging integer high-spin component responses, and applied to assign the 425 nm thermally activated band of TTM-TTM to T1->T6.
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Finite-Temperature Spin-Adapted ROKS and TDDFT
Finite-temperature spin-adapted ROKS and TDDFT are defined by Boltzmann-averaging integer high-spin component responses, and applied to assign the 425 nm thermally activated band of TTM-TTM to T1->T6.