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Updated: Jan 27, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

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降低CCSD的成本 在Ab Initio计算热化学中进行基数集外推

James H Thorpe1, Peter R Franke2, John F Stanton2

  • 1Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.

Journal of chemical theory and computation
|January 26, 2026
PubMed
概括

我们为计算化学中的结合集群单双 (CCSD) 贡献提供了近似值. SDQ-MP4被提议作为一个具有成本效益的CCSD基础集中间体,用于亚化学准确性计算.

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