Hi
I want to know about the temperature effect in Q-chem.
can we include the temperature during optimization?
I want to use PEG-400 (Polyethylene glycol) solvent with the PCM model. In the Q-chem manual, this solvent is not mentioned in the solvent list. So how can we use this solvent for the calculations?
I do not understand the “temperature effect” in the title of your question, as any geometry optimization is performed at 0 K.
As for the text of your question, if you are using a PCM then you just need to know the (static) dielectric constant of PEG-400, as that’s the only parameter in the model. If you wanted to parameterize nonelectrostatic terms for a SMx model, that’s possible but other solvent parameters are needed, as described in the manual.
https://manual.q-chem.com/latest/ex_SMx-User-Solvent.html