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Updated: Jun 12, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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对于明确相关的MP2的自动区分

Erica C Mitchell1,2, Justin M Turney2, Henry F Schaefer1,2

  • 1Department of Chemistry, University of Georgia, 302 East Campus Road, Athens, Georgia 30602, United States.

Journal of chemical theory and computation
|September 23, 2024
PubMed
概括

自动分化 (AD) 现在计算了MP2-F12等复杂波函数方法的导数,以前缺乏分析梯度. 这一进步使强大的量子化学模型能够进行新的计算,包括红外强度.

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