Quantum chemical topology from tight augmented core densities,Journal of Computational Chemistry

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Quantum chemical topology from tight augmented core densities
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2020-04-10 , DOI: 10.1002/jcc.26204
Julien Pilmé ₁

Affiliation

Based on parametrized tight Gaussian functions, an efficient and robust methodology designed to restore the effective core potentials electron densities and the inner shells of the electron localization function is introduced and tested. Attention is focused on the underlying effects of augmented coreless electron densities on selected quantum topological descriptors computed for a test set of species containing heavy elements such as the emblematic uranyl cation. Also, this article shows how a proper topology of the electron density can be recovered from semi‐empirical Hückel calculations where core densities are missing.

中文翻译：

来自紧密增强核密度的量子化学拓扑

基于参数化的紧密高斯函数，引入并测试了一种有效且稳健的方法，旨在恢复有效的核心电位电子密度和电子定位函数的内壳。注意力集中在增强的无核电子密度对选定的量子拓扑描述符的潜在影响上，这些量子拓扑描述符是为包含重元素（例如象征性的铀酰阳离子）的测试集计算的。此外，本文还展示了如何从缺少核心密度的半经验 Hückel 计算中恢复电子密度的适当拓扑结构。

更新日期：2020-04-10

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