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Updated: Jun 26, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

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对于激发状态的特定国家合集群方法

Yann Damour1, Anthony Scemama1, Denis Jacquemin2,3

  • 1Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, 31000 Toulouse, France.

Journal of chemical theory and computation
|May 15, 2024
PubMed
概括

我们评估了 ΔCCSD 方法来计算分子激发状态,发现它对双倍激发状态有效,但对其他类型的 EOM-CCSD 准确性通常不如 EOM-CCSD. 国家特定轨道提供了轻微的改进.

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Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

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