The recent major modification, r²SCAN, of the SCAN (strongly constrained and appropriately normed) meta-GGA exchange-correlation functional is shown to give substantially better spin-crossover electronic energies (high spin minus low spin) on a benchmark data set than the original SCAN as well as on some Fe complexes. The deorbitalized counterpart r²SCAN-L is almost as good as SCAN and much faster in periodically bounded systems. A combination strategy for the balanced treatment of molecular and periodic spin-crossover therefore is recommended.

中文翻译：

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行为良好，低成本的meta-GGA密度功能的自旋交叉

显示最近对SCAN（严格约束和适当规范）的Meta-GGA交换相关函数的主要修改r ² SCAN比基准数据集具有更好的自旋交叉电子能量（高自旋减去低自旋）原始的SCAN以及某些Fe络合物。经去轨道化的对应物r ² SCAN-L几乎与SCAN一样好，并且在周期性有界系统中要快得多。因此，推荐一种结合策略，用于分子和周期性自旋交叉的平衡处理。