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Re: SCF Convergence Problem in a single energy calculation

Gilbert_Guo
ghcacj@gmail.com


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

This message contains the 9 kb attachment
[ ZIF67_Cluster-ECP.inp ] The input file of Firefly


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