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

- Re: CASPT2 convergence
**Steven Vancoillie***11:06:27 1/13/15*(4)- Re: CASPT2 convergence
**Roser***09:35:40 1/14/15*(3)- Re: CASPT2 convergence
**Steven Vancoillie***20:18:04 1/17/15*(2)- Re: CASPT2 convergence
**Roser***15:42:27 3/09/15*(1)- Re: CASPT2 convergence
**Steven Vancoillie***09:17:31 4/01/15*(0)

- Re: CASPT2 convergence

- Re: CASPT2 convergence

- Re: CASPT2 convergence

- Re: CASPT2 convergence