| 4:49:56 AM PDT - Fri, Sep 4th 2015 |
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Hi everybody,
not sure whether this is the right place for this question, but I'm trying anyways:
We want to look at interactions between a small organic molecule and a dication, let's say Mg2+. We start at a molecule-dication distance of about 1nm. Not too unexpected, when I run this in DFT, I get a distribution of the 2+ charges about 1 on the molecule and 1 on the "di"cation. So we cannot get the asymptotics right - which is of course problematic if we think about complex formation/dissociation.
Any idea what to do in this case?
Cheers.
B
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