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A Toolbox for Post-Processing Quantum Chemical Wavefunction Data

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orbkit is a parallel Python program package for post-processing wavefunction data extracted from output files of MOLPRO (Molden File Format), TURBOMOLE (AOMix file format), GAMESS US (Output File), and Gaussian (Output File and Formatted Checkpoint File).

We recommend that you use the orbkit git-repository (click "Code" above) for the latest and greatest features. The tar.gz file provided for download here is only for convenience but may be outdated!

If you use orbkit in your work, please cite it as follows:

Gunter Hermann, Vincent Pohl, Axel Schild: orbkit: A Toolbox for Post-Processing Quantum Chemical Wavefunction Data, available via http://sourceforge.net/p/orbkit (2015).

orbkit's documentation can be found at http://orbkit.sourceforge.net

orbkit Web Site


  • Compute Atomic orbitals, molecular orbitals, electron density on arbitrary grids!
  • Compute derivatives of all these quantities on arbitrary grids!
  • Compute reduced electron densities!
  • Compute electron density from selected orbitals (like π-orbitals)!
  • Compute analytical overlap integrals between atomic and molecular orbitals
  • Compute the atom-projected electron density!
  • Compute the molecular orbital transition flux density!
  • Read quantum chemical output and compute anything you like!
  • Use all the power of external python modules in the analysis of you computation!


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Additional Project Details



Intended Audience

Science/Research, Advanced End Users, End Users/Desktop

User Interface


Programming Language

Python, C++


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