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Updated: Jan 11, 2026

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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基于冷的自然旋转子的低成本相对论运动方程合集群方法:一个国家特定的方法

Tamoghna Mukhopadhyay1, Mrinal Thapa1, Somesh Chamoli1

  • 1Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India.

The Journal of chemical physics
|November 18, 2025
PubMed
概括

我们开发了一种具有成本效益的相对论运动方程合集群单双 (EOM-CCSD) 方法,使用州特定的冷自然旋转器 (SS-FNS). 这种方法显著改善了激发状态计算,并降低了大规模研究的计算成本.

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