Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute accurate intermolecular interaction energies in terms of physical effects such as electrostatics, induction (polarization), dispersion, and exchange. With many theory levels and variants, and several computer implementations available, closed‐shell SAPT has been applied to produce numerous intermolecular potential energy surfaces for complexes of experimental interest, and to elucidate the interactions in various complexes relevant to catalysis, organic synthesis, and biochemistry. In contrast, the development of SAPT for general open‐shell complexes is still a work in progress. In the last decade, new developments from several research groups, including the author's, have greatly enhanced the capabilities of SAPT. The new and emerging approaches are designed to make SAPT more widely applicable (including interactions involving multireference systems, complexes in arbitrary spin states, and intramolecular noncovalent interactions), more accurate (enhanced description of intramolecular correlation, a better account of exchange effects, relativistic SAPT, and explicitly correlated SAPT), and more efficient (enhanced density‐fitted implementations, linear‐scaling variants, empirical dispersion, and an implementation on graphics processing units). The new developments open up avenues for SAPT applications to an unprecedented variety of weakly interacting complexes.

中文翻译：

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对称自适应扰动理论的最新发展

适应对称性的扰动理论（SAPT）是一种建立完善的方法，可以根据静电，感应（极化），色散和交换等物理效应来计算精确的分子间相互作用能。凭借多种理论水平和变体，以及多种可用的计算机实现方式，闭壳SAPT已被用于为实验感兴趣的配合物产生大量的分子间势能面，并阐明了与催化，有机合成和生物化学相关的各种配合物中的相互作用。相比之下，针对通用开放式外壳复合体的SAPT的开发仍在进行中。在过去的十年中，包括作者在内的几个研究小组的新进展极大地增强了SAPT的功能。广泛适用（包括涉及多参考系统的相互作用，任意自旋状态的复合物以及分子内非共价相互作用），更准确（分子内相关性的增强描述，更好的交换效果说明，相对论性SAPT和显式相关的SAPT）和更有效的（增强的密度拟合实现，线性缩放变体，经验离散以及在图形处理单元上的实现）。新的开发为SAPT应用程序打开了通向前所未有的各种弱交互复合体的途径。