Re: CASPT2 convergence


[ Molcas user's WWWBoard ]

Posted by Steven Vancoillie on September 16, 2010 at 17:37:57:

In Reply to: CASPT2 convergence posted by Nuno A. G. Bandeira on April 22, 2010 at 15:53:31:

: 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 ?

Can you provide the output file?

grtz
//Steven




Follow Ups:



Post a Followup

Name:
E-Mail:

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:


[ Follow Ups ] [ Post Followup ] [ Molcas user's WWWBoard ]