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Kondo, Masakazu
Chemical physics letters, October 2022, 2022-10-00, Volume: 804Journal Article
Display omitted •Incorporating double excitation contributions into conventional time-dependent density functional theory (TDDFT) improves the energy of excited singlet states for multiresonant molecular systems.•As a result, energy gaps between singlet and triplet excited states become closer to experimental observation.•By this strategy, double hybrid TDDFT (DH-TDDFT), inverted energy gap situations can be treated in the framework of TDDFT as well.•DH-TDDFT methods may be promising as a cost-effective prediction tool. Singlet–triplet energy gaps (ΔEST) for multiresonant molecular systems are investigated within time-dependent density functional theory (TDDFT), using conventional linear response TDDFT (LR-TDDFT) and double hybrid TDDFT (DH-TDDFT) schemes. LR-TDDFT methods systematically overestimate ΔEST; on the other hand, by explicitly taking double excitation characters into consideration, DH-TDDFT considerably improves the gap problem. Further theoretical analysis shows that DH-TDDFT calculations also work for the description of negative gap situations, which LR-TDDFT intrinsically fails. The present findings demonstrate the applicability of TDDFT-based methods for predicting ΔEST as a relatively low-cost computational approach, encouraging us to develop new exchange-correlation functionals suited for DH-TDDFT calculations.
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