This work examines the suitability of meta-GGA functionals for symmetry-adapted perturbation theory (SAPT) calculations. The assessment is based on the term-by-term comparison with the benchmark SAPT variant based on coupled-cluster singles and doubles description of monomers, SAPT(CCSD). Testing systems include molecular complexes ranging from strong to weak and the He dimer. The following nonempirical meta-GGAs are examined: TPSS, revTPSS, MVS, SCAN, and SCAN0 with and without the asymptotic correction (AC) of the exchange-correlation potential. One range-separated meta-GGA functional, LC-PBETPSS, is also included. The AC-corrected pure meta-GGAs (with the exception of MVS) represent a definite progress in SAPT(DFT) compared to pure GGA, such as PBEAC, with their more consistent predictions of energy components. However, none of the meta-GGAs is better than the hybrid GGA approach SAPT(PBE0AC). The SAPT(DFT) electrostatic energy offers the most sensitive probe of the quality of the underlying DFT density. Both SCAN- and TPSS-based electrostatic energies agree with reference to within 5% or better which is an excellent result. We find that SCAN0 can be used in SAPT without the AC correction. The long-range corrected LC-PBETPSS is a reliable performer both for the components and total interaction energies.

中文翻译：

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使用meta-GGA功能评估SAPT（DFT）。

这项工作研究了meta-GGA功能对于对称自适应扰动理论（SAPT）计算的适用性。评估是基于与基准SAPT变体的逐项比较，该变体基于对单体SAPT（CCSD）的双键和双键耦合描述。测试系统包括从强到弱以及He二聚体的分子复合物。研究了以下非经验性meta-GGA：TPSS，revTPSS，MVS，SCAN和SCAN0，带有和不带有交换相关电位的渐近校正（AC）。还包括一种范围分隔的meta-GGA功能LC-PBETPSS。与纯GGA（例如PBEAC）相比，经过AC校正的纯meta-GGA（MVS除外）代表了SAPT（DFT）的明确进展，它们对能量成分的预测更加一致。然而，没有任何一种meta-GGA优于混合GGA方法SAPT（PBE0AC）。SAPT（DFT）静电能提供了对基础DFT密度质量最敏感的探针。基于SCAN和TPSS的静电能均在5％或更高的范围内，这是一个极好的结果。我们发现，无需进行交流校正，就可以在SAPT中使用SCAN0。远程校正的LC-PBETPSS在成分和总相互作用能方面都是可靠的表现。