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Re^3: SCF Convergence Problem in a single energy calculation


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.


This message contains the 4 kb attachment
[ Part of output file ] Part of output file

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