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Article ID: 47 - Last Modified: August 1, 2011

Is there any way of performing a fast semi-empirical calculation with the Schrödinger suite?

Yes, semiempirical NDDO calculations can be run from within Maestro or via the command line:

$SCHRODINGER/run semi_emp.py [options] [job-options] maestro-file

Note that these calculations use code based on the open-source version of MOPAC.

Keywords: Mopac, command line, semi-empirical, QM, MOPAC

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