MOPAC (Molecular Orbital PACkage) program with our GUI

In 2010 SCM signed an agreement with Stewart Computational Chemistry to become a value-added reseller of MOPAC2009 on Windows, Mac OS X, and Linux. MOPAC is a powerful semi-empirical molecular modeling program that is useful for modeling basic properties of molecules more approximately but more quickly than density functional theory can. The MOPAC2009 binaries are now included in the ADF download files, free of charge for all academic ADF users. Our integrated Graphical User Interface facilitates rapid switching between MOPAC2009 and our other programs.

Options for semi-empirical calculations with MOPAC2009 include:

• fast and easy preparation, execution, and analysis with our integrated GUI
• geometry optimizations
• frequencies
• transition states
• solvation effects (with COSMO)
• MNDO, MNDOD, AM1, PM3, RM1, PM6, PM6-DH2, PM6-D2, PM6-H2, PM6-DH+

To the left is an example of setting up a geometry optimization with the MOPAC program using the GUI. The geometry and Hessians calculated by MOPAC can then be used to accelerate a subsequent ADF geometry optimization or transition state search.

More about the MOPAC program

MOPAC tutorial
Official MOPAC website
Fast pre-optimizer for our molecular ADF and periodic BAND programs.

Free 30-day trial of our programs and more information

Fully functional versions of all of our software are available for a free 30-day evaluation period. The programs may be run on any machine at your organization, and full support with answers to any question you have or problems you encounter will be provided. Just fill out our Free Trial Form.
Other questions? : e-mail us at info@scm.com.

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