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Updated: May 14, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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对于基于Cholesky分解的双组件相对论合集群方法的冷自然脊柱

Somesh Chamoli1, Xubo Wang2, Chaoqun Zhang3

  • 1Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India.

Journal of chemical theory and computation
|April 23, 2025
PubMed
概括

我们开发了一种基于二元原子平均场 (X2CAMF) 的结合集群 (CC) 方法,使用结的自然旋转子 (FNS) 和巧尔斯基分解 (CD). 这种方法实现了与四组件方法相比较的高精度,并且计算成本大大降低.

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