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Updated: Jun 21, 2025

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可扩展的Ab Initio电子结构方法,用于主要组化学的近化学精度

Yujing Wei1, Sibali Debnath1, John L Weber1

  • 1Department of Chemistry, Columbia University, New York, New York 10027, United States.

The journal of physical chemistry. A
|July 6, 2024
PubMed
概括

准确的热化学对于主要组元素至关重要. 可扩展的量子化学方法,如DLPNO-CCSD(T) 和局部化ph-AFQMC实现化学精度,偏差小于1kcal/mol.

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