Hi,
I'm trying to calculate the IE of a molecule (solute) within a solvent. It seems like I can get a fair approximation using PCM solvation model, however I do not want to let the environment relaxe. Ideally I would be able to calculate the ionization energy at the first instant after the "electron transfer", when the electronic density of the solvent is affected but before any molecular movement had time to occur.
I'd love to use explicit QM/MM methods for this, but I don't have the necessary programs nor ressources. I've read I can get an approximation using implicit solvation by changing the dielectric constants, with a fast component and a slow component, however I can't find instructions clear enough for me. Could somebody link me to a good paper on the subject?
Best,
A
Hi Mrs. Ivanova,
Thank you for the answer, but isn't SMD used for free energies of solvatation, at equilibrium? I'm basically following Marcus' theory for electron transfer, so before the solvent even had time for the rearrangement. I don't seem to be able to find how to do this with SMD.
EDIT: It seems the NonEq keyword is exactly what I was looking for, I did one basic test and do get a higher IE. If you have any insight or good read on this method to make sure I'm understanding it properly it would be very welcome!
Thanks,
A.
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