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Pinned

  1. libecpint libecpint Public

    A C++ library for the efficient evaluation of integrals over effective core potentials.

    C++ 28 15

  2. basisopt basisopt Public

    Basis set optimization library for quantum chemistry

    Python 28 2

  3. geomConvert geomConvert Public

    A python utility to convert between XYZ and Z-matrix geometries.

    Python 35 20

  4. gamma gamma Public

    Efficient, high-accuracy electronic structure code for intermolecular interactions

    C++ 8

  5. polfit polfit Public

    Script to perform a Dunham analysis on potential energy curve of diatomics

    Python 2 1

  6. libecpint-python libecpint-python Public

    Python bindings for libecpint

    C++