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Updated: Jun 18, 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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结合集群激发能量的加速基数汇聚,使用基于密度的基数校正方法

Diata Traore1, Julien Toulouse1,2, Emmanuel Giner1

  • 1Laboratoire de Chimie Théorique, Sorbonne Université and CNRS, UMR 7616, F-75005 Paris, France. emmanuel.giner@lct.jussieu.fr.

Faraday discussions
|July 30, 2024
PubMed
概括

我们开发了一种计算上便宜的方法来改善电子激发能量的基础集收. 这种方法可以加速使用分子系统的运动方程合集群单双 (EOM-CCSD) 的计算.

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