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Updated: May 10, 2025

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导体式极化连续模型与非静态辐射的SCF能量的分析第一导数

Lukas Wittmann1, Miquel Garcia-Ratés2, Christoph Riplinger2

  • 1Mulliken Center for Theoretical Chemistry, University of Bonn, Bonn, Germany.

Journal of computational chemistry
|April 24, 2025
PubMed
概括

本研究介绍了Gaussian-switching (SwiG) 导体式极化连续模型 (CPCM) 的分析梯度,该模型使用动态半径调整来进行连续溶解 (Draco). 这使得高效的几何优化和各种化学系统的准确计算成为可能.

关键词:
cpcmcm是什么意思 cpcmcm是什么意思密度函数理论密度函数理论德拉科·德拉科 (Draco Draco) 是一个名为德拉科的小说家.梯度梯度是指一个梯度.隐含的解决方法 隐含的解决方法解决方法 解决方法

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