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Updated: Jul 3, 2025

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基于密度的基数组校正方法的密度合适的实现

Andreas Heßelmann1, Emmanuel Giner2, Peter Reinhardt2

  • 1Institute for Theoretical Chemistry, University of Stuttgart, Stuttgart, Germany.

Journal of computational chemistry
|February 13, 2024
PubMed
概括

本研究引入了一种高效的基于密度的基数组校正 (DBBSC) 方法,用于在量子化学计算中更快地接近完整基数组极限. 虽然不像MP2-F12那样准确,但DBBSC提供了一个计算上更便宜的替代方案,用于改善基础集的融合.

关键词:
梅勒普莱塞特扰动理论基准汇率的基本设定密度-功能理论反应能量反应能量.

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