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  • Karlsruhe Institute of Technology
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  1. DFTBparaopt DFTBparaopt Public

    DFTB parameter optimization tools

    C++ 11 5

  2. dftbplus dftbplus Public

    Forked from dftbplus/dftbplus

    DFTB+ general package for performing fast atomistic simulations

    Fortran

  3. testparams4mdftb testparams4mdftb Public

  4. NCIAtlas NCIAtlas Public

    Forked from Honza-R/NCIAtlas

    Computational chemistry benchmark data sets for non-covalent interactions

  5. skprogs skprogs Public

    Forked from dftbplus/skprogs

    Basic programs for generating Slater-Koster files for the DFTB-method

    Fortran

  6. testparams testparams Public

    Forked from dftbplus/testparams

    Parametrisations used for testing DFTB+