On Thu, Sep 20, 2012, Shahoei, Seyyedehrezvan wrote:
>
> Does anybody know if I can use PM3 calculations in antechamber instead of AM1?!
Sure: the -ek parameter will modify how antechamber calls sqm, or you can run
sqm calculations "by hand" and specify PM3 as the Hamiltonian.
Note that the AM1-bcc charge correction model (as suggested by its name) is
based on AM1 calculations. So it is not recommended to use the "-c bcc" flag
if you plan to use the PM3 Hamiltonian.
...dac
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Received on Thu Sep 20 2012 - 13:30:03 PDT
