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Updated: May 20, 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

Published on: April 8, 2020

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第二阶完全活性空间扰动理论 (CASPT2) 和N-电子价值状态扰动理论 (NEVPT2) 基于自适应采样配置交互自相一致场 (ASCI-SCF)

Kyeong Su Min1, Jae Woo Park1

  • 1Department of Chemistry, Chungbuk National University (CBNU), Cheongju 28644, Korea.

Journal of chemical theory and computation
|May 19, 2025
PubMed
概括

我们开发了新的计算方法,第二阶完整的活性空间扰动理论 (CASPT2) 和N电子价值状态扰动理论 (NEVPT2),使用自相一致的自适应采样配置交互场 (ASCI-SCF) 来减少量子化学计算的内存使用.

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