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MOPAC

Another option is to use MOPAC as a pre-optimizer. You need to get and install MOPAC yourself. See the GUI Installation Manual for details on how to install Mopac and have it work with ADF and the ADF-GUI.

When using MOPAC as a pre-optimizer ADFinput will import the MOPAC charges and bond orders at the end of an optimization. The bond orders are automatically used to set the bond details (bonds are created and adjusted based on the mopac bond orders). The MOPAC charges can be visualized as other scalar atomic properties.

The current ADFinput version has been tested with MOPAC2007 (from OpenMOPAC) and with MOPAC2006 (from Fujitsu).

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