求助：如何在Gaussian中进行COSMO-RS半径的CPCM计算？

1989shaonan

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！

sobereva

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/613（http://bbs.keinsci.com/thread-24794-1-1.html）

1989shaonan

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！