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Updated: Jun 7, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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推进非原子中心的基础方法,以获得更准确的相互作用能量:基准和大规模应用

Balázs D Lőrincz1,2,3, Péter R Nagy1,2,3

  • 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. A
|November 18, 2024
PubMed
概括

浮动轨道 (FO) 提高了对大型分子的合集群 (CC) 计算的准确性. 这种方法减少了基数组错误,使得最多72个原子的系统能够进行精确的计算.

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