I am attempting to model the reduction of oxygen at an electrode surface and need to find a way to alter the potential of the system. Does the "field" keyword allow for this?
Gleb Baryshnikov
As I know it is impossible to specify electrode potentials in Gaussian optimizations
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Abhishek Dey
It is a non trivial pursuit. Why don't you used the experimental value. There is a group in PNL USA (Aaron Appel is the name of a young member of that group) that can estimated the formal O2 potential in different organic solvent. May be that will help.
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