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Updated: Jul 12, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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变量主动空间选择与多配置对密度函数理论

Daniel S King1, Donald G Truhlar2, Laura Gagliardi3

  • 1Department of Chemistry, University of Chicago, Chicago, Illinois 60637, United States.

Journal of chemical theory and computation
|October 31, 2023
PubMed
概括

我们开发了一种离散变量选择 (DVS) 方法,用于在电子结构计算中选择活性轨道. 这种DVS-tPBE方法准确地模拟了复杂的分子状态,提高了计算化学的准确性.

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