wzkchem5 发表于 2024-7-26 21:42
1. 在web of science之类的地方搜，或者高斯、orca手册里搜，很容易搜到
2. 仔细阅读http://sobereva.com/ ...

好的，谢谢老师！

1. 在web of science之类的地方搜，或者高斯、orca手册里搜，很容易搜到
2. 仔细阅读http://sobereva.com/573
3. 基组是一样的。ORCA没有PCM，谈不上引PCM的文献。CPCM需要引：
(a) V. Barone, M. Cossi, Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model. J. Phys. Chem. A 102, 1995-2001 (1998). (b) M. Garcia‐Ratés, F. Neese. "Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme." J. Comput. Chem. 41, 922-939 (2020).
如果要用SMD，在ORCA里面除了以上两篇以外还要引
A. V. Marenich, C. J. Cramer, D. G. Truhlar, Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions. J. Phys. Chem. B. 113, 6378-6396 (2009).
在高斯里面是引上PCM的文献再加上上面这篇，PCM需要引哪些文献由高斯手册不难查到