Local energy decomposition analysis provides a breakdown of the domain‐based local pair natural orbital CCSD(T) [DLPNO‐CCSD(T)] energy into additive contributions representing the interaction between pairs of user‐defined fragments. Each of these fragment‐pairwise components can be further decomposed into a sum of physically meaningful terms, such as electrostatics, dispersion, and exchange. In this study, the dependence of such energy terms on the basis set size, the approximations used for the two‐electron integrals, and the localization scheme used for the virtual orbitals have been carefully evaluated on the interaction energies of the S66 benchmark set. A comparison with the energy components obtained at the SAPT2 + (3)δMP2 level of Symmetry‐Adapted Perturbation Theory is also provided.

中文翻译：

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耦合簇相互作用能的局部能量分解：解释，基准和与对称适应扰动理论的比较

局部能量分解分析将基于域的局部对自然轨道CCSD（T）[DLPNO-CCSD（T）]能量分解为表示用户定义片段对之间相互作用的累加贡献。这些片段成对的每个成分都可以进一步分解为具有物理意义的术语的总和，例如静电，色散和交换。在这项研究中，这些能量项对基集大小，用于双电子积分的近似值以及用于虚拟轨道的定位方案的依赖性已在S66基准集的相互作用能上进行了仔细评估。还提供了与在“对称自适应扰动理论”的SAPT2 +（3）δMP2级别获得的能量分量的比较。