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  • Bethel University
  • St. Paul, Minnesota
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  1. optking optking Public

    optking: A Python version of the PSI4 geometry optimization program by R.A. King

    Python 18 11

  2. psi4numpy psi4numpy Public archive

    Forked from psi4/psi4numpy

    Combining Psi4 and Numpy for education and development.

    Jupyter Notebook

  3. roa roa Public

    Tools to work with psi4 for vibrational Raman optical activity

    Python 4 3

  4. psi4 psi4 Public

    Forked from psi4/psi4

    Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

    C++

  5. psi4/psi4 psi4/psi4 Public

    Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

    C++ 943 437

  6. MolSSI/QCElemental MolSSI/QCElemental Public

    Periodic table, physical constants, and molecule parsing for quantum chemistry.

    Python 135 69