优化B97型密度函数近似,全球混合和距离隔离的混合能源函数与TAO-DFTT中的D4分散校正

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Shaozhi Li1, Jeng-Da Chai1,2,3

  • 1Department of Physics, National Taiwan University, Taipei 10617, Taiwan.

Journal of chemical theory and computation
|September 29, 2025
PubMed
概括

新的密度函数近似改进了多引用系统的计算. 热辅助占用密度函数理论 (TAO-DFT) 函数如TAO-ωB97X-D4为单个和多个引用系统提供了更好的准确性.

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