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Updated: Jun 18, 2025

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

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限制-开放和完整活动空间自相一致的场波函数的几何优化.

Laurent Vidal1, Tommaso Nottoli2, Filippo Lipparini2

  • 1CERMICS, Ecole des Ponts and Inria Paris, 6 & 8 Avenue Blaise Pascal, 77455 Marne-la-Vallée, France.

The journal of physical chemistry. A
|July 29, 2024
PubMed
概括

本研究介绍了对受限开放哈特里-福克 (ROHF) 和完整主动空间自相一致场 (CASSCF) 计算的里曼优化. 这些新的方法证明了强大的融合,为电子结构计算提供了有价值的替代方案.

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