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SCF Convergence Problem in a single energy calculation
Gilbert_Guo
ghcacj@gmail.com
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
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Sat Mar 24 '12 5:49am
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