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A SEAMM plugin for A SEAMM plug-in for Gaussian

Project description

SEAMM Gaussian Plug-in

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A SEAMM plug-in for A SEAMM plug-in for Gaussian

Features

  • Please edit this section!

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

History

2023.2.26.1 Moved Gaussian output to output.txt
  • Capturing stdout prevent users from seeing the output during a calculation. This fixes that.

2023.2.26 Initial version with energy and optimization
  • Support running the energy or optimization with HF, DFT, MP2 and MP3 though testing has not yet been thorough.

  • The DFT functional supported are at the moment limited.

2023.2.24
  • Plug-in created using the SEAMM plug-in cookiecutter.

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