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Re: MCSCF does not recognize convergence, continues to iterate

FF admin
firefly@classic.chem.msu.su


Dear Bernhard,

the primary convergence criterion is ACURCY, which is obviously not reached in your case on the 60th iteration. Try increasing its value to 1e-6 or change the MAXIT parameter to 70 or higher to reach the convergence.

Best regards,
Firefly Project Team


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