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Updated: Jun 5, 2025

Spatial Separation of Molecular Conformers and Clusters
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Published on: January 9, 2014

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使用快速多极方法提高静电嵌入的效率

Pauline Colinet1, Frank Neese1, Benjamin Helmich-Paris1

  • 1Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany.

Journal of computational chemistry
|December 10, 2024
PubMed
概括

快速多极方法显著加速ORCA的嵌入式集群模型 (ECM) 计算,提高效率高达两倍,同时保持高精度. 这一进步增强了计算化学模拟.

关键词:
在 ECM 方法中使用 ECM 方法.FMM FMM FMM FMM FMM FMM FMM FMM FMM FMM FMM鱼 (ORCA) 是一个鱼.

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