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Updated: Jun 10, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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在高精度热化学的背景下,降级CCSD的前景 (T)

Tingting Zhao1, James H Thorpe1, Devin A Matthews1

  • 1Department of Chemistry, Southern Methodist University, Dallas, Texas 75275, USA.

The Journal of chemical physics
|October 18, 2024
PubMed
概括

对分子进行精确的反应能量计算是具有挑战性的. 结合集群单双三倍 (CCSD(T)) 计算的新近似方法显著降低了计算成本,同时保持了高精度.

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