SEAMM MOPAC plug-in
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
Features
Single-point energies
Structural optimization
IR and Raman vibrational frequencies
Temperature dependent thermodynamic functions
Results can be stored in flowchart variables or tables.
Acknowledgements
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
Development Team
Paul Saxe <psaxe@molssi.org> (Lead)
Why don’t you join the team? Become a contributor!