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PLEASE NOTE ORBKIT HAS BEEN MOVED TO https://github.com/orbkit/orbkit
orbkit is a parallel Python program package for post-processing wave function data extracted from output files of MOLPRO (Molden File Format), TURBOMOLE (AOMix file format), GAMESS-US, PROAIMS/AIMPAC (wfn/wfx file format), and Gaussian (Output File and Formatted Checkpoint File) output files. Futhermore, an interface to cclib, a parser for quantum chemical logfiles, is provided.
If you use orbkit in your work, please cite it as follows:
Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay, Beate Paulus, Hans-Christian Hege, and Axel Schild, "ORBKIT: A Modular Python Toolbox for Cross-Platform Postprocessing of Quantum Chemical Wavefunction Data", J. Comput. Chem. 2016, DOI: 10.1002/jcc.24358.
orbkit's documentation can be found at http://orbkit.github.io/
Features
- 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!