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Re: scf problem


Anybody's guess what the charge and multiplicity of this should be - assuming you can get say a trans bisbenzoate tetra-water Co (2/3?)  model to work, then you need to cap the dangling valencies of your target in some way.


On Sun Sep 1 '13 8:38pm, David G. wrote

>We have used 3-21g and LANL2DZ basis sets for our case and we have followed the manual instructions to get convergence even we tried to get convergence for the positively charged case but our struggle with it was unsuccessful. In the following you can see some parts of the input and the complete input and output files
>were attached.

>Best Wishes, D.  

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