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.
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 award ACI-1547580