Comparative study of TDDFT and TDDFT-based STEOM-DLPNO-CCSD calculations for predicting the excited-state properties of MR-TADFopen access
- Authors
- Kang, Sunwoo; Kim, Taekyung
- Issue Date
- 30-May-2024
- Publisher
- Elsevier Ltd
- Keywords
- Correlation effect; Density functional theory; Excited-state properties; MR-TADF; STEOM-DLPNO-CCSD
- Citation
- Heliyon, v.10, no.10
- Journal Title
- Heliyon
- Volume
- 10
- Number
- 10
- URI
- https://scholarworks.bwise.kr/hongik/handle/2020.sw.hongik/33214
- DOI
- 10.1016/j.heliyon.2024.e30926
- ISSN
- 2405-8440
- Abstract
- The time dependent density functional theory (TDDFT) and TDDFT/similarity transformed EOM domain-based local pair natural orbital CCSD (STEOM-DLPNO-CCSD) calculations were explored to estimate their validity in predicting the excited-state properties of multi-resonant thermally activated delayed fluorescence (MR-TADF) materials. Obviously, it was demonstrated that TDDFT calculation is inadequate to provide the quantitative prediction of the lowest singlet excited-state (S1), the lowest triplet excited-state (T1), and ΔEST. On the other hand, TDDFT/STEOM-DNLPNO-CCSD calculation reveals the superior prediction of S1, T1, and ΔEST that are in quantitative agreement with experiments. More importantly, it was found that TD-LC-⎤*HPBE/STEOM-DLPNO-CCSD calculation provides the most accurate prediction of S1, T1, and ΔEST. Accordingly, we suggest that TD-LC-⎤*HPBE/STEOM-DLPNO-CCSD calculation should be utilized to compute the excited-states properties of MR-TADF materials accurately. © 2024 The Authors
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