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    4 repositories

    • cclib

      Public
      Parsers and algorithms for computational chemistry logfiles
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •174•0•0•0•Updated Sep 9, 2020Sep 9, 2020

    • DFT-MCI

      Public
      DFT Integration on a grid using fortran
      Forth
      •0•1•0•0•Updated Sep 3, 2020Sep 3, 2020

    • numgrid

      Public
      Numerical integration grid for molecules.
      C++
      •
      Mozilla Public License 2.0
      •14•0•0•0•Updated Aug 14, 2020Aug 14, 2020

    • orbkit

      Public
      A Toolbox for Post-Processing Quantum Chemical Wavefunction Data
      Python
      •
      GNU Lesser General Public License v3.0
      •22•0•0•0•Updated Mar 6, 2020Mar 6, 2020