In symmetry‐adapted perturbation theory (SAPT), accurate calculations on non‐covalent interaction (NCI) for large complexes with more than 50 atoms are time‐consuming using large basis sets. More efficient ones with smaller basis sets usually result in poor prediction in terms of dispersion and overall energies. In this study, we propose two composite methods with baseline calculated at SAPT2/aug‐cc‐pVDZ and SAPT2/aug‐cc‐pVTZ with dispersion term corrected at SAPT2+ level using bond functions and smaller basis set with MP2 corrections respectively. Benchmark results on representative NCI data sets, such as S22, S66, and so forth, show significant improvements on the accuracy compared to the original SAPT Silver standard and comparable to SAPT Gold standard in some cases with much less computational cost.

中文翻译：

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结合不同基组和 SAPT 水平的有效方法

在对称适应微扰理论 (SAPT) 中，使用大型基组对超过 50 个原子的大型配合物的非共价相互作用 (NCI) 进行精确计算非常耗时。具有较小基组的更高效的方法通常会导致色散和总能量方面的预测较差。在本研究中，我们提出了两种复合方法，其基线在 SAPT2/aug-cc-pVDZ 和 SAPT2/aug-cc-pVTZ 上计算，并分别使用键函数和 MP2 校正的较小基组在 SAPT2+ 水平上校正色散项。代表性 NCI 数据集（例如 S22、S66 等）的基准测试结果表明，与原始 SAPT 银标准相比，准确性显着提高，并且在某些情况下与 SAPT 黄金标准相当，计算成本要低得多。