Re: How to operate the points fail to converge


[ Molcas user's WWWBoard ]

Posted by Lukas Pasteka on January 01, 2009 at 13:31:57:

In Reply to: How to operate the points fail to converge posted by stringbell on March 18, 2005 at 16:51:01:

: I'm a beginner of using MOLCAS. When I used it to calculate the exited states,there were many points fail to converge(the ground states were more convergent). And some different notes about these points was presented.
: There are the most familiar errors in RASSCF:
: 1.Noconvergence after 200 iterations.
: 2.WARNING:large rotation in molecular orbital 2 of symmetry 2 MO space 3 weight is *.
: warning:Divergence in the RASSCF energy!!!
: Would you please explain the reason for the two errors and give me some advices to correct these mistakes?

Hi,I see no one answered to you here. But it was quite a long time ago, so I guess you figured it out yet. Now I have these same problems with convergence. Can you please help me, give me some advice? I tried to set MaxIt to more than 200 iterations but Molcas seems to reset it back to 200 everytime. And the "large rotation" and subsequent divergence problem bothers me a lot since I have no clue what to do with it.
Thanks a lot for any help

Lukas



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 ]