Re: RASSCF CI convergence


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Posted by Björn Roos on June 29, 2004 at 15:27:03:

In Reply to: RASSCF CI convergence posted by John Nash on June 21, 2004 at 22:04:39:

Dear John,
You can control MAXJT with the input keyword CIMX. This is my standard input
ITERation
200 50 max iterations, max super-ci iteration
CIMX
200 max ci-iterations

These are the max values allowed by the program. If your calculation still does not converge, there is probably a problem with your active space and/or your input orbitals.
Best Regards
Björn Roos



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