On Mon, Oct 12, 2020, BLUNTZER Marie wrote:
>
>I am computing the MEP/ESP using gaussian09 of 100 conformers (generated
>using RDkit) of a symmetrical molecule using the HF/6-31* basis set.
>
>On my system it picked up the symmetry for 81 conformers returning me
>identical partial charges for equivalent atoms but for 19 conformers the
>symmetry was not picked up
>
>I have attached the conformer 1 (conformer where antechamber picked up
>the symmetry) and the conformer 13 where the symmetry was not picked up
I have not seen this problem reported before. It would be helpful to
see the two conformers involved.
...thanks...dac
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Received on Mon Oct 12 2020 - 05:30:02 PDT
