Posted by Steven Vancoillie on January 13, 2015 at 11:06:27:
In Reply to: CASPT2 convergence 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?
What do you mean with " I want the results without that shift."? If the shift is needed to make it converge, you can't do the calculation without the shift...
Alternatively you can use an imaginary shift.
grtz
Steven