Hello everyone:
I want to ask if it is possible to do a PES of a molecule with a variable electric field, and if you know how to do it, could you please explain the procedure? So far, all I've found is the Field keyword's use.
I appreciate any help you can provide.
Dear Francisca J. Benitez,
As the PES run optimizes the different molecular conformations upon rotation along the axis of the rotational bonds, I don't think PES scan with the varying electric field would be more important.
In my opinion, the optimization followed by a PES scan without electric is sufficient. If you calculate any varying physical quantities with respect to the applied electric fields, the electric field keywords can be applied after the optimization and PES run.
I hope this helps
Regards,
Karthick
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