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Alex Granovsky
gran@classic.chem.msu.su

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,
Alex




On Sat Mar 24 '12 5:54am, Gilbert_Guo wrote
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>The attached file.
>
>
>On Sat Mar 24 '12 5:49am, Gilbert_Guo wrote
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>>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.

>>Haichao