orbkit is a parallel Python program package for post-processing wavefunction data extracted from output files of MOLPRO (Molden File Format), TURBOMOLE (Molden file format), GAMESS US (Output File), and Gaussian (Output File and Formatted Checkpoint File).
Computational capabilities using arbitrary grids:
- Atomic orbitals, molecular orbitals, electron density, and the spatial derivatives of these quantities
- Reduced electron density
- Electron density for selected molecular orbitals
- Atom-projected electron density
- Molecular orbital transition electronic flux density
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 (2014).
New Release 0.2.0 with a new documentation (orbkit.sourceforge.net) out now!
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