Based on two‐component relativistic atomic calculations, a free electron density function (EDF) library has been developed for nearly all the known ECPs of the elements Li (Z = 3) up to Ubn (Z = 120), which can be interfaced into modern quantum chemistry programs to save the .wfx wavefunction file. The applicability of this EDF library is demonstrated by the analyses of the quantum theory of atoms in molecules (QTAIM) and other real space functions on HeCuF, PtO42+ , OgF4, and TlCl3(DMSO)2. When a large‐core ECP is used, it shows that the corrections by EDF may significantly improve the properties of some density‐derived real space functions, but they are invalid for the wavefunction‐depending real space functions. To classify different chemical bonds and especially some nonclassical interactions, a list of universal criteria has also been proposed. © 2018 Wiley Periodicals, Inc.

中文翻译：

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用于赝势 QTAIM 分析的相对论核心电子密度函数的开放库

基于双组分相对论原子计算，已经为几乎所有已知元素 Li（Z = 3）到 Ubn（Z = 120）的 ECP 开发了一个自由电子密度函数 (EDF) 库，它可以连接到现代量子化学程序来保存 .wfx 波函数文件。该 EDF 库的适用性通过对分子中原子的量子理论 (QTAIM) 和 HeCuF、PtO42+、OgF4 和 TlCl3(DMSO)2 上的其他实空间函数的分析得到证明。当使用大核 ECP 时，表明 EDF 的校正可能会显着改善一些密度导出的实空间函数的性质，但它们对依赖于波函数的实空间函数无效。为了对不同的化学键进行分类，特别是一些非经典的相互作用，还提出了一份通用标准清单。© 2018 Wiley Periodicals, Inc.