Hello everyone,
So I am using an older version of antechamber (AT15) in order to do some
RESP fittings on organometallic complexes from Gaussian outputs.
I noticed a dependency on the charge assignment on the metal-ligand
distance, at a certain distance it is considered a bond or not (as seen in
the output mol2 file) and that this has an impact on the overall charge.
I am using the 'full bond assignment mode' (-j 5). I have also tried using
the additional file option in order to 'force' a bond, but this seems to
fail.
So it might be easier to ask if there is a good way of bullying antechamber
to include a bond between these atoms? is there a cutoff in the source code
that I can modify?
Thanks kindly,
-David
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Received on Thu Apr 25 2019 - 16:30:02 PDT
