> It is deprecated, please use qm_theory
>
> So I changed 'qmtheory' to 'qm_theory' and ran it again.
>
> then it showed --
> Unknown method specified for qm_theory
> Valid options are: PM3, AM1, RM1, MNDO, PM3-PDDG, PM3-PDDG_08, MNDO-PDDG,
> PM3-CARB1, PM3-ZNB, PM3-MAIS, PM6, DFTB and EXTERN (external)
Did you only change the keyword, but kept the value as "7"?
The message above seems to indicate you did not change the value of the
keyword.
Gustavo.
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Received on Sat Oct 19 2013 - 09:00:03 PDT
