We introduce the HF-R35-D3(BJ) functional combining full nonlocal exact (Hartree-Fock-like, HF) exchange, inexpensive rung-3.5 correlation constructed from nonlocal one-electron operators, and nonlocal D3 dispersion corrections. HF-R35-D3(BJ) is among the first full-exact-exchange functionals offering competitive accuracy for general main-group thermochemistry, kinetics, and noncovalent interactions. HF-R35-D3(BJ) gives weighted mean absolute deviation WTMAD-2 8.5 kcal/mol across the entire GMTKN55 dataset, outperforming most dispersion-corrected semilocal functionals and approaching the accuracy of dispersion-corrected global hybrids. This requires six fitted parameters, three each in the nonlocal correlation and dispersion corrections. Full nonlocal exchange appears to help give accurate binding energies and reasonable energy orderings for water hexamers. These results motivate continued exploration of inexpensive nonlocal correlation corrections to nonlocal exchange.

中文翻译：

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具有完全非局部交换、非局部梯级 3.5 相关性和 D3 色散的密度泛函：一般主族热化学、动力学和非共价相互作用的综合精度

我们介绍了 HF-R35-D3(BJ) 函数，它结合了完全非局部精确（Hartree-Fock-like，HF）交换、由非局部单电子算子构建的廉价梯级 3.5 相关性和非局部 D3 色散校正。HF-R35-D3(BJ) 是首批完全精确交换泛函之一，为一般主族热化学、动力学和非共价相互作用提供了具有竞争力的准确性。HF-R35-D3(BJ) 在整个 GMTKN55 数据集中给出加权平均绝对偏差 WTMAD-2 8.5 kcal/mol，优于大多数色散校正半局部泛函，接近色散校正全局混合的准确性。这需要六个拟合参数，非局部相关性和色散校正各三个。完全非局域交换似乎有助于为水六聚体提供准确的结合能和合理的能量顺序。这些结果激发了对非本地交换的廉价非本地相关性校正的持续探索。