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Updated: Jul 7, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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图形多重和法 (MSM) 密度函数理论 (DFT):在基于DFT的"简单"方法中研究积分的可转移性,以解决多确定性问题的方法

Abraham Ponra1, Carolyne Bakasa2, Anne Justine Etindele3

  • 1Department of Physics, Faculty of Science, University of Maroua, P.O. Box 814, Maroua, Cameroon.

The Journal of chemical physics
|December 27, 2023
PubMed
概括

本研究介绍了多重和法密度函数理论 (MSM-DFT) 的图形方法,以解决静态和非动态相关性问题. 该方法促进了对配置交互矩阵元素的受过教育的猜测,提高了对具有挑战性的分子系统的DFT准确性.

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