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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2603.11891 |
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Table of Contents:
- The violation of Hund's rule, resulting in an inverted singlet-triplet (INVEST) gap, represents a paradigm shift in photophysics with major implications for OLED technology. INVEST molecules facilitate barrierless reverse intersystem crossing, theoretically permitting 100\% internal quantum efficiency without thermal activation. However, accurately predicting negative singlet-triplet energy gaps typically demands prohibitive computational costs. In this study, we evaluate the efficacy of our recently developed one-body Møller-Plesset perturbation theory (OBMP2) and its spin-opposite variant (O2BMP2) as efficient alternatives. Benchmarking against 30 INVEST molecules reveals that O2BMP2, with appropriate spin-opposite scaling, achieves the accuracy of ADC(3) and EOM-CCSD. Furthermore, with the possibility of reducing computational complexity to $N^4$, O2BMP2 provides a robust balance of accuracy and efficiency, making it suitable for the high-throughput screening of next-generation INVEST materials.