Posted by Roser on January 12, 2015 at 16:36:28:
I did a caspt2 calculation of an Er(III) complex. It didn't converge. Then I did the same calculation with a shift=0.4 and it converged. I want the results without that shift.
If I repeat the calculation without the shift using the information of the calculation with the shift, will it converge? What do I need (files from the calculation with the shift) to do the new calculation?
Thank you