The prediction of magnetic behavior is important for the design of new magnetic materials. Kohn–Sham density functional theory is popular for this purpose, although one should be careful about choosing the right exchange–correlation functional. Here, we perform a statistical analysis to test different range‐separated hybrid density functionals for the calculation of magnetic exchange coupling constants J of fourteen organic diradicals. Our analysis suggests that in absolute terms the MN12SX functional performs best among the series of twelve functionals studied here (including the popular B3LYP), followed by N12SX functionals along with Scuseria's HSE series of functionals. LC‐ ω PBE was found to be the least accurate, which is in contrast with its good performance for calculating J for transition metal complexes. The HSE family of functionals and B3LYP are the only functionals to reproduce the qualitative trends of the coupling constants correctly for the ferromagnetically coupled diradicals under study. © 2017 Wiley Periodicals, Inc.

中文翻译：

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用于计算有机双自由基磁交换耦合常数的范围分离混合交换相关泛函的性能

磁性行为的预测对于新磁性材料的设计很重要。Kohn-Sham 密度泛函理论在此方面很受欢迎，尽管在选择正确的交换相关泛函时应该小心。在这里，我们进行了统计分析，以测试用于计算十四个有机双自由基的磁交换耦合常数 J 的不同范围分离的混合密度泛函。我们的分析表明，就绝对值而言，MN12SX 泛函在此处研究的 12 个泛函系列（包括流行的 B3LYP）中表现最佳，其次是 N12SX 泛函以及 Scuseria 的 HSE 系列泛函。LC-ω PBE 被发现是最不准确的，这与其在计算过渡金属配合物的 J 方面的良好性能形成对比。HSE 泛函族和 B3LYP 是唯一可以正确再现所研究的铁磁耦合双自由基的耦合常数定性趋势的泛函。© 2017 威利期刊公司。