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标题: 求助:如何在Gaussian中进行COSMO-RS半径的CPCM计算? [打印本页]

作者
Author:
1989shaonan    时间: 2025-5-14 16:46
标题: 求助:如何在Gaussian中进行COSMO-RS半径的CPCM计算?
本帖最后由 1989shaonan 于 2025-5-14 16:49 编辑

请教各位大佬一个问题:

这篇文献采用Gaussian计算了一些金属离子的水解pka,Prediction of the pKa’s of Aqueous Metal Ion +2 Complexes | The Journal of Physical Chemistry A。在计算溶剂化能时,采用的溶剂模型是:

Solvation effects were included at the SCRF level with a range of different approaches including the conductor-like screening model (COSMO) in Gaussian 03; the conductor-like polarizable continuum model (CPCM) with COSMO-RS radii as implemented Gaussian09; the polarizable continuum model (IEF-PCM), with the UA0, UFF, and Pauling radii; and the isodensity polarizable continuum model (IPCM).

想请教:the conductor-like polarizable continuum model (CPCM) with COSMO-RS radii as implemented Gaussian09,这个在Gaussian 09中使用COSMO-RS半径进行CPCM计算如何能实现?感谢!


作者
Author:
sobereva    时间: 2025-5-14 19:06
改半径的做法参考下文。自行从文献里获得半径值
显著改进SMD溶剂模型描述Br和I元素精度的溶剂模型SMD18的介绍
http://sobereva.com/613http://bbs.keinsci.com/thread-24794-1-1.html
作者
Author:
1989shaonan    时间: 2025-5-16 02:13
sobereva 发表于 2025-5-14 19:06
改半径的做法参考下文。自行从文献里获得半径值
显著改进SMD溶剂模型描述Br和I元素精度的溶剂模型SMD18的 ...

谢谢sob老师!




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