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Updated: Jan 16, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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在不同占用空间的多元体中优化大规律自相一致的场

Yichi Zhang1, Jiaxin Chen1

  • 1Department of Chemistry, The Hong Kong University of Science and Technology, Kowloon, Hong Kong 999077, China.

Journal of chemical theory and computation
|January 15, 2026
PubMed
概括

这项研究提出了一种新的多元优化方法,用于大规范自一致场 (GC-SCF) 计算,改善分数职业的收. 这种新方法比DIIS等传统技术更有效.

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