Posted by Nuno A. G. Bandeira on April 22, 2010 at 15:53:31:
Hello,
When I calculate my system with CASPT2 I'm unable to obtain any convergence in the calculation.
Even when I go up to 50 cycles the RNORM error keeps going at 0.02 but the correlation energy stays constant the whole time. What is the source of this RNORM error if the energy remains constant ?
Also is there any way to force CASPT2 to converge like an additional iterative routine ?
Thanks!