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?