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Updated: May 27, 2025

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接近基准设置限制的双混合 DFT 能量,具有非常低的计算成本

Dávid Mester1,2,3, Mihály Kállay1,2,3

  • 1Department of Physical Chemistry and Materials Science, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Műegyetem rkp. 3., H-1111 Budapest, Hungary.

The journal of physical chemistry letters
|February 20, 2025
PubMed
概括

基于密度的基数组校正 (DBBSC) 现在适用于双混合 (DH) 函数. 这种新的DBBSC-DH方法可以负担得起的方式实现接近基准准确度,为DH-F12方法提供了具有成本效益的替代方案.

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