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Updated: Jul 17, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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通过焦点近似方法近似大基结合集群理论的振动频率

Philip M Nelson1, Zachary L Glick1, C David Sherrill1

  • 1Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.

The Journal of chemical physics
|September 1, 2023
PubMed
概括

焦点近似显著降低了高精度量子化学计算的计算成本. 这种方法准确地预测了分子频率,与传统的高级计算相比,可以节省大量时间.

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