SEAMM MOPAC plug-in

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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.

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!

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