[molpro-user] Modifying atomic charge

Gerald Knizia knizia at theochem.uni-stuttgart.de
Thu May 19 13:38:56 BST 2011

Peter Barfuss wrote:
> Is there any way to accomplish this task without having to actually
> modify basis sets to create such a model atom?

I am not sure about that (there may be a way). But one thing you could 
do is to set the atom's charges to zero and to put a point charges at 
their positions.
Gerald Knizia

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