We discuss two main approaches to decompose the Møller–Plesset perturbation theory molecular energies into atomic contributions within the interacting quantum atoms (IQA) formalism, as implemented in the programs Morphy and AIMAll. For this purpose, the so-called intraatomic energies (also known as self-energies) of a representative set of 55 small molecules are compared with each other. The origin of the possible discrepancies between both approaches is analyzed, and linear models linking the two approaches are proposed for each atom type.

中文翻译：

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分子内原子量子理论中的Møller-Plesset能量分解

我们讨论了将Møller-Plesset微扰理论分子能量分解为相互作用的量子原子（IQA）形式主义内的原子贡献的两种主要方法，该方法在Morphy和AIMAll程序中得以实现。为此，将具有代表性的55个小分子的所谓的原子内能（也称为自能）进行比较。分析了两种方法之间可能存在差异的来源，并针对每种原子类型提出了将两种方法链接在一起的线性模型。