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Updated: May 24, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

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对电子激发状态的第三阶段集群扰动理论进行基准测试

Magnus B Johansen1, Hector H Corzo2, Andreas E Hillers-Bendtsen1,3

  • 1Department of Chemistry, University of Copenhagen, Copenhagen Ø, Denmark.

The Journal of chemical physics
|March 5, 2025
PubMed
概括

集群扰动 (CP) 理论,特别是CPS (D-3) 模型,为计算电子激发状态提供了一种可靠的方法. 这种方法提供了准确的激发能量,作为结合集群单双 (CCSD) 计算的可行替代方案.

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