On Tue, Mar 19, 2013, Miro Moman wrote:
>
> 1.- Is there an option to use a similar command but avoiding
> minimization of the structure?
You can use the "-ek" keyword to antechamber to set maxcyc=0, or just
modify the sqm.in file.
Note that the result won't (strictly) be AM1-BCC charges, since the AM1
minimization is an implied part of the procedure.
...dac
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Received on Tue Mar 19 2013 - 05:30:02 PDT
