Accurate Prediction of Inverted Singlet-Triplet Excited States Using Self-Consistent Spin-Opposite Perturbation Theory.

Authors

Nhan Tri Tran, Hoang Thanh Nguyen, Lan Nguyen Tran

Published in

The journal of physical chemistry. A. Jul 27, 2026. Epub Jul 27, 2026.

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.

PMID:
42504537
Bibliographic data and abstract were imported from PubMed on 27 Jul 2026.

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