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Updated: Jun 14, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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基准设限 CCSD(T) 具有局部自然轨道的大分子的能量和缩小规模的基准设校正

Dávid Mester1,2,3, Péter R Nagy1,2,3, Mihály Kállay1,2,3

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

Journal of chemical theory and computation
|August 29, 2024
PubMed
概括

基于密度的基数组校正 (DBBSC) 与LNO-CCSD计划中的局部近似相结合,以有效计算相关性能量. 这种方法显著减少了基数不完整的错误,使其适合大规模的量子化学计算.

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