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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

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运动方程轨道优化合集群双倍法与密度拟合近似:一个高效的实施方法.

Aslı Ünal1, Uğur Bozkaya1

  • 1Department of Chemistry, Hacettepe University, Ankara, Turkey.

Journal of computational chemistry
|September 5, 2024
PubMed
概括

我们开发了一种高效的计算方法,密度合适的运动方程轨道优化合集群双重 (DF-EOM-OCCD),用于预测分子激发状态. 这种方法显著加速了对具有挑战性的化学系统的计算,提高了计算效率.

关键词:
结合的集群 - 结合的集群密度合适的 密度合适的运动方程的方程.轨道优化的轨道.

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