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Updated: Aug 5, 2026

Paramagnetic Relaxation Enhancement for Detecting and Characterizing Self-Associations of Intrinsically Disordered Proteins
Published on: September 23, 2021
Accurate Prediction of Inverted Singlet-Triplet Excited States Using Self-Consistent Spin-Opposite Perturbation
Nhan Tri Tran1,2, Hoang Thanh Nguyen3,4, Lan Nguyen Tran5,6
1Simulation in Materials Science Research Group, Science and Technology Advanced Institute, Van Lang University, Ho Chi Minh City70000, Vietnam.
Abstract:
The violation of Hund's rule, resulting in an inverted singlet-triplet (INVEST) gap, opens a new door in photophysics with major implications for OLED technology. 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 higher-level methods. Furthermore, with a formal scaling of O(N5) that is reducible to O(N4) upon implementation of density fitting approximations, O2BMP2 offers a good compromise of accuracy and computational efficiency for large-scale INVEST screening.
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