A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC.
This plug-in provides a graphical user interface (GUI) for setting up and running simulations using the semiempirical quantum chemistry code MOPAC.
- Free software: BSD license
- Documentation: https://molssi-seamm.github.io/mopac_step/index.html
- Code: https://github.com/molssi-seamm/mopac_step
- Single-point energies
- Structural optimization
- IR and Raman vibrational frequencies
- Temperature dependent thermodynamic functions
- Results can be stored in flowchart variables or tables.
There is a Docker image available for the SEAMM MOPAC plug-in for running mopac. It is available at the Github Container Registry (ghcr.io) as
ghcr.io/molssi-seamm/seamm-mopac:<version>Where <version> is the explicit version tag for the desired image. The tag latest is quite confusing, and does not mean the latest version of the image, so we recomend using explcit versions rather than latest.
The container can also be run standalone with the following command:
docker run --rm -v $PWD:/home ghcr.io/molssi-seamm/seamm-mopac:<version> ?mopac <input file>?where <input file> is the input file for the MOPAC calculation. By default, mopac is run using the input file mopac.dat. The output files will be written to the current directory. The --rm option removes the container after it exits, and the -v option mounts the current directory to the /home directory in the container.
This package was created with Cookiecutter and the molssi-seamm/cookiecutter-seamm-plugin project template.
Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under awards OAC-1547580 and CHE-2136142.