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votca

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  1. Helper to easily install VOTCA-CSG and VOTCA-XTP

    CMake 18 15

  2. Coarse-graining potentials from atomistic references made easy

    C++ 26 25

  3. GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems

    C++ 26 15

  4. VOTCA-CSG coarse-graining tutorials

    Shell 1 11

  5. VOTCA-XTP spectroscopy and carrier/excitation calculation tutorial

    Jupyter Notebook

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