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Updated: Jul 1, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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基于GUGA的MRCI方法与核心-价值分离近似 (CVS) 用于计算分子的核心激发状态

Qi Song1, Baoyuan Liu1, Junfeng Wu1

  • 1Institute of Modern Physics, Northwest University, Xi'an, Shaanxi 710069, China.

The Journal of chemical physics
|March 6, 2024
PubMed
概括

我们介绍了一种新的核心激发状态的计算方法,使用基于图形单元组方法 (GUGA) 的多引用合集群单元和双元 (MRCISD) 与核心-值分离 (CVS). 这种方法准确地预测了核心激发能量,与实验数据一致.

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