The multi-state density functional theory (MSDFT) provides a convenient way to estimate electronic coupling of charge transfer processes based on a diabatic representation. Its performance has been benchmarked against the HAB11 database with a mean unsigned error (MUE) of 17 meV between MSDFT and ab initio methods. The small difference may be attributed to different representations, diabatic from MSDFT and adiabatic from ab initio calculations. In this discussion, we conclude that MSDFT provides a general and efficient way to estimate the electronic coupling for charge-transfer rate calculations based on the Marcus-Hush model.

中文翻译：

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绝热视角下的电荷转移电子耦合：多态密度泛函理论研究

多态密度泛函理论（MSDFT）提供了一种基于非绝热表示来估算电荷转移过程电子耦合的简便方法。它的性能已针对HAB11数据库进行了基准测试，MSDFT和从头算方法之间的平均无符号误差（MUE）为17 meV 。较小的差异可能归因于不同的表示形式，即MSDFT的绝热和从头算的绝热。在此讨论中，我们得出结论，MSDFT提供了一种通用有效的方法来估计基于Marcus-Hush模型的电荷传输速率计算的电子耦合。