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  • McMaster University
  • Hamilton, Canada
  • 05:46 (UTC -04:00)

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  1. theochem/ModelHamiltonian theochem/ModelHamiltonian Public

    Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.

    Python 29 17

  2. theochem/Selector theochem/Selector Public

    Python library of algorithms for selecting diverse subsets of data for machine-learning.

    Jupyter Notebook 22 22

  3. QC-Edu/IntroQM QC-Edu/IntroQM Public

    Introduction to Quantum Mechanics for Chemists

    HTML 30 4

  4. theochem/PyCI theochem/PyCI Public

    A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.

    C++ 18 9