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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