MOPAC
Computing Applications (HPC) Apache-2.0 (Free)
About
A semi-empirical quantum chemistry program based on the NDDO approximation. It performs rapid electronic structure calculations, geometry optimizations, and reaction path analysis for much larger systems than ab initio methods can handle.
Key Features
- Methods: PM6, PM7, RM1, AM1, MNDO
- Calculations: geometry, TS, IRC, thermo
- Solvation: COSMO continuum model
- Speed: 1000x faster than DFT
Citation
Stewart, J.J.P. Optimization of parameters for semiempirical methods VI. J. Mol. Model. 19, 1-32 (2013). DOI:10.1007/s00894-012-1667-x
Frequently Asked Questions
What is MOPAC?
MOPAC is a computing applications (hpc) application available in the Paramus App Store. A semi-empirical quantum chemistry program based on the NDDO approximation. It performs rapid electronic structure calculations, geometry optimizations, and reaction path analysis for much larger systems than ab initio methods can handle.
Is MOPAC free to use?
Yes. MOPAC is distributed under the Apache-2.0 (Free) license and is available at no cost through the Paramus App Store.
How do I install MOPAC?
MOPAC is installed through Paramus Chemistry OS, an on-premise Windows platform for computational chemistry. Open the Paramus App Store in your local installation and select MOPAC for one-click deployment.
What are the key features of MOPAC?
Key features of MOPAC include: Methods: PM6, PM7, RM1, AM1, MNDO; Calculations: geometry, TS, IRC, thermo; Solvation: COSMO continuum model; Speed: 1000x faster than DFT.
What type of application is MOPAC?
MOPAC belongs to the “Computing Applications (HPC)” category in the Paramus App Store. It runs on Paramus Chemistry OS and can also be accessed through Paramus Cloud for supported workflows.
What platform does MOPAC run on?
MOPAC runs on Paramus Chemistry OS, a Windows-based on-premise platform that provides local compute power for demanding simulations. It requires a Paramus OS installation with appropriate hardware resources.
Can MOPAC be automated or integrated with AI workflows?
Yes. MOPAC is available as part of the Paramus ecosystem which supports MCP (Model Context Protocol) tools for AI-driven automation. This enables integration with large language models and automated research pipelines.
How should I cite MOPAC in publications?
The recommended citation for MOPAC is: Stewart, J.J.P. Optimization of parameters for semiempirical methods VI. J. Mol. Model. 19, 1-32 (2013). DOI:10.1007/s00894-012-1667-x