标题: How to use ionic liquid as a solvent using PCM in Gaussian ? [打印本页] 作者Author: vitalys 时间: 2023-3-21 18:17 标题: How to use ionic liquid as a solvent using PCM in Gaussian ? Hi,
I have read the post "http://sobereva.com/431", talking about using ionic liquid as solvent, but, only use SMD model was used, and i wonder if it's possible to use ionic liquid as solvent under other solvation model like PCM, since all the parameters needed to define a new solvent is available, like eps, epsinf, in J. Phys. Chem. B, 116, 9122 (2012). 作者Author: sobereva 时间: 2023-3-21 19:23
The advantage of SMD with respect to PCM (including CPCM, IEFPCM, etc.) is that SMD explicitly defined a way to evaluate non-polar contribution to solvation free energy. You may use PCM in combination with eps and epsinf of ionic liquid to perform e.g. geometry optimization, frequency analysis, electronic excitation calculations; however for studying problems involving energy variation, such as reaction energy and barrier, using SMD to represent ionic liquid environment is evidently better than PCM, because non-polar part of solvation effect plays a non-negligible role in these cases.