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A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC.

License: BSD 3-Clause "New" or "Revised" License

Makefile 1.00% Python 90.61% TeX 8.39%

mopac_step's Introduction

SEAMM MOPAC plug-in

GitHub pull requests Build Status Code Coverage Code Quality Documentation Status Updates for Dependencies PyPi VERSION

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

mopac_step's People

Contributors

doaa-altarawy avatar emarinri avatar paulsaxe avatar pyup-bot avatar seamm avatar

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