In this study, we explored several alternative functional forms to construct more accurate and more physical density coherence (DC) functionals for multiconfiguration density‐coherence functional theory. Each functional is parameterized against the same database as used in our previous work. The best DC functional, which is called DC24, has a more physical interpretation, and—as a side benefit—it also has a mean unsigned error of 1.73 kcal/mol, which is a 9% improvement as compared to the previous functional. The article also contains a new definition of the unpaired electron density, which may be useful in other contexts as well.

中文翻译：

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DC24：用于多构型密度相干泛函理论的新型密度相干泛函


在这项研究中，我们探索了几种替代泛函形式，为多构型密度-相干泛函理论构建更准确、更物理的密度相干 （DC） 泛函。每个函数都针对我们之前工作中使用的同一数据库进行参数化。最好的 DC 泛函，称为 DC24，具有更多的物理解释，并且作为附带好处，它的平均无符号误差为 1.73 kcal/mol，与以前的泛函相比提高了 9%。本文还包含了不成对电子密度的新定义，这在其他上下文中也可能有用。