Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovot 7610001, Israel.
Molecules. 2021 Dec 27;27(1):141. doi: 10.3390/molecules27010141.
Using the large and chemically diverse GMTKN55 dataset, we have tested the performance of pure and hybrid KS-DFT and HF-DFT functionals constructed from three variants of the SCAN meta-GGA exchange-correlation functional: original SCAN, rSCAN, and rSCAN. Without any dispersion correction involved, HF-SCANn outperforms the two other HF-DFT functionals. In contrast, among the self-consistent variants, SCANn and rSCANn offer essentially the same performance at lower percentages of HF-exchange, while at higher percentages, SCANn marginally outperforms rSCANn and rSCANn. However, with D4 dispersion correction included, all three HF-DFT-D4 variants perform similarly, and among the self-consistent counterparts, rSCANn-D4 outperforms the other two variants across the board. In view of the much milder grid dependence of rSCAN vs. SCAN, rSCAN is to be preferred across the board, also in HF-DFT and hybrid KS-DFT contexts.
利用大型、化学多样性的 GMTKN55 数据集，我们测试了由三种 SCAN 泛函的变体（原始 SCAN、rSCAN 和 rSCAN）构建的纯和混合 KS-DFT 和 HF-DFT 泛函的性能：没有涉及任何色散校正，HF-SCANn 优于另外两种 HF-DFT 泛函。相比之下，在自洽变体中，在较低的 HF 交换百分比下，SCANn 和 rSCANn 提供基本相同的性能，而在较高的百分比下，SCANn 略微优于 rSCANn 和 rSCANn。然而，包含 D4 色散校正后，所有三种 HF-DFT-D4 变体的性能相似，在自洽对应物中，rSCANn-D4 在各个方面都优于其他两个变体。鉴于 rSCAN 与 SCAN 的网格依赖性要温和得多，rSCAN 在各个方面都更受欢迎，包括 HF-DFT 和混合 KS-DFT 环境。
