The feasibility of the compression of localized virtual orbitals is explored in the context of intramolecular long-range dispersion interactions. Singular value decomposition (SVD) of coupled cluster doubles amplitudes associated with the dispersion interactions is analyzed for a number of long-chain systems, including saturated and unsaturated hydrocarbons and a silane chain. Further decomposition of the most important amplitudes obtained from these SVDs allows for the analysis of the dispersion-specific virtual orbitals that are naturally localized. Consistent with previous work on intermolecular dispersion interactions in dimers, it is found that three important geminals arise and account for the majority of dispersion interactions at the long range, even in the many body intramolecular case. Furthermore, it is shown that as few as three localized virtual orbitals per occupied orbital can be enough to capture all pairwise long-range dispersion interactions within a molecule.

中文翻译：

---

压缩的分子内分散相互作用。

在分子内远距离弥散相互作用的背景下探讨了压缩局部虚拟轨道的可行性。对于许多长链系统（包括饱和和不饱和烃以及硅烷链），分析了与色散相互作用相关的耦合簇的奇异值分解（SVD），使振幅加倍。从这些SVD获得的最重要的振幅的进一步分解，可以分析自然定位的特定于色散的虚拟轨道。与先前关于二聚体中分子间分散相互作用的研究一致，发现出现了三个重要的双子晶体，即使在许多体内分子内的情况下，也占了长距离内大多数分散相互作用的原因。此外，