How to use ionic liquid as a solvent using PCM in Gaussian ?

vitalys

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).

sobereva

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.