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@Sheffield-Theoretical-Chemistry

Sheffield-Theoretical-Chemistry

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  1. hf-notebook hf-notebook Public

    Jupyter notebook demonstrating a simple HF calculation

    Jupyter Notebook 2

  2. xbond-jupyter xbond-jupyter Public

    A simple model for halogen bonds Jupyter notebook

    Jupyter Notebook 1

  3. basisopt basisopt Public

    Basis set optimization library for quantum chemistry

    Python 1 1

  4. PythonWorkshop PythonWorkshop Public

    Jupyter notebooks for theory cluster python workshops

    Jupyter Notebook 1

  5. twizzler twizzler Public

    Distorts chemical structures along a normal mode based on ORCA output files

    Python

  6. ccrepo-raw ccrepo-raw Public

    Correlation consistent basis sets from ccRepo as a text file in the historical GBASIS format

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