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Re^4: SCF Convergence Problem in a single energy calculation

Alex Granovsky

Dear Haichao,

I'd suggest you to set MAXIT to, say, 50 and increase MAXDII of $scf group to 20 or 30.

Hope this helps.

Kind regards,

On Sat Mar 31 '12 5:01am, Gilbert_Guo wrote
>Dear Alex,
>Thanks for your reply, now I attach the part of output file.
>Although the program indicates "SCF IS UNCONVERGED, TOO MANY ITERATIONS", I don't think the calculation will converge even if I increase the maximum steps.
>On Fri Mar 30 '12 8:27pm, Alex Granovsky wrote
>>Dear Haichao,

>>Sorry for the delayed reply.
>>Could you please attach a typical part of output showing SCF convergence (or, more precisely, non-convergence) issue?

>>All the best,
>>On Sat Mar 24 '12 5:54am, Gilbert_Guo wrote
>>>The attached file.
>>>On Sat Mar 24 '12 5:49am, Gilbert_Guo wrote
>>>>Hi everyone,
>>>>I did a calculation of the partial charge in a cluster which contains H, N, C and Co atoms.
>>>>Attached pls find the input file of Firefly. I employed UB3LYP 6-31G** for H, C and N, and Lanl2dz for Co atoms. However, the SCF calculation does not converge. Furthermore, I have tried different (total charge, multiplicity), such as (4 1), (4 3), (4 5), (8 1) and (8 3), but it still does not work.

>>>>PS:I have finished a similar calculation of a cluster containing H, N, C and Zn, It works well.


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