At-a-Glance
Full integration of the quantum chemistry engine MOPAC (Molecular Orbital PACkage) within the MedeA ®[1] Environment to perform more property calculations for molecules and solids of several thousands atoms faster.
Key Benefits
MOPAC is a semi-empirical quantum chemistry software based on the Dewar and Thiels NDDO approximation that was introduced in the 1980’s. Since then, the main developer Jimmy Stewart has constantly improved MOPAC such that properties are highly efficiently calculated with experimantal accuracy. The most recent approaches that were implemented (PM6, PM7) are as accurate as density functional (DFT) methods but significantly faster.
The impressive performance of MOPAC is especially true for thermodynamic properties of organic molecular systems as well as crystals of inorganic compounds (excluding metals).
MOPAC 2016, takes full advantage of new hardware architectures to further reduce computer time. The application range of MOPAC is very broad, comparable to DFT methods and much more versatile than approaches that use forcefields.
Why use Semiempirical methods? Modern methods have good accuracy, results can be rapidly checked, and ideas can be tested easily. We want to solve a problem!
-Jimmy Stewart
Learn more about how MOPAC can be employed in the following Materials Design Application Notes:
Selected Publications:
[1] | MedeA and Materials Design are registered trademarks of Materials Design, Inc. |
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