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Updated: Jun 18, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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旋转翻转运动方程合集群方法,单,双和 (完全) 三倍:计算实现和一些试点应用程序

Manisha1, Prashant Uday Manohar1

  • 1Department of Chemistry, Birla Institute of Technology & Science-Pilani, Pilani, Rajasthan 333031, India. pumanohar@pilani.bits-pilani.ac.in.

Physical chemistry chemical physics : PCCP
|July 29, 2024
PubMed
概括

我们开发了一种新的计算方法,旋转翻转运动方程合集群与单,双和三重 (SF-EOM-CCSDT),用于准确的电子结构计算. 这种方法提高了能量差距和激发能量的精度,即使是单一精度,也可以研究更大的分子.

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