Posted by Ignacio Fdez. Galván on October 29, 2010 at 12:16:12:
In a state-average RASSCF calculation, when the electrostatic potential in external points is requested (with EPot in SEWARD), is it possible to have the potential computed only for a single root?
The "problem" is I have several thousands of points where I want to calculate the potential, and a lot of time and disk space is wasted calculating and printing the potential for all the roots I'm not interested in.