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Updated: Jul 23, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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从完整到选定的模型空间在基于决定因素的多参考二次扰动处理中

Jean-Paul Malrieu1, Jean-Louis Heully1

  • 1LCPQ, Fermi, Université Paul Sabatier, Toulouse, France.

The Journal of chemical physics
|July 20, 2023
PubMed
概括

这项研究增强了多参考扰动形式主义,改善了量子化学计算的尺寸一致性. 改进的方法允许灵活调整波函数,提供更准确的结果.

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