We have added the nonlocal van der Waals correlation energy functional of Vydrov and Van Voorhis in 2010 (VV10NL) to the dual‐hybrid direct random phase approximation (dRPA75) and second‐order screened exchange (SOSEX75) for noncovalent interactions. The obtained methods are denoted as dRPA75‐NL and SOSEX75‐NL, and the corresponding short‐range attenuation parameters are fitted with the large aug‐cc‐pV5Z basis set against the S66 dataset. Therefore, the dRPA75‐NL method overcomes the error cancellation problem of the dRPA75 method with the relatively small aug‐cc‐pVTZ basis set for noncovalent interactions. Based on our benchmark computations, the dRPA75‐NL and SOSEX75‐NL methods perform very well on evaluating noncovalent interaction energies. Compared with the double‐hybrid density functionals (DHDFs) of DSD‐PBEP86‐NL and DOD‐PBEP86‐NL, the dRPA75‐NL and SOSEX75‐NL methods perform much better on charge transfer interactions. Furthermore, the SOSEX75‐NL method also gives insight into the development of computational methods for both closed‐shell and open‐shell noncovalent interactions. In summary, our computations demonstrate that even the full dRPA and SOSEX correlations still need additional dispersion corrections for noncovalent interactions.

中文翻译：

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双杂种直接随机相位近似和二阶筛选交换与非局部范德华相关性非共价相互作用

我们将 2010 年 Vydrov 和 Van Voorhis 的非局部范德华相关能量泛函 (VV10NL) 添加到双杂种直接随机相位近似 (dRPA75) 和二阶筛选交换 (SOSEX75) 中，用于非共价相互作用。获得的方法表示为 dRPA75-NL 和 SOSEX75-NL，相应的短程衰减参数与针对 S66 数据集的大型 aug-cc-pV5Z 基组进行拟合。因此，dRPA75-NL 方法克服了 dRPA75 方法的误差消除问题，其中非共价相互作用的 aug-cc-pVTZ 基组相对较小。根据我们的基准计算，dRPA75-NL 和 SOSEX75-NL 方法在评估非共价相互作用能方面表现非常好。与 DSD-PBEP86-NL 和 DOD-PBEP86-NL 的双杂化密度泛函（DHDF）相比，dRPA75-NL 和 SOSEX75-NL 方法在电荷转移相互作用方面表现更好。此外，SOSEX75-NL 方法还可以深入了解闭壳和开壳非共价相互作用的计算方法的发展。总之，我们的计算表明，即使是完整的 dRPA 和 SOSEX 相关性，仍然需要对非共价相互作用进行额外的色散校正。