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!

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Additional Project Details

Languages

English

Intended Audience

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

User Interface

Command-line

Programming Language

Python, C++

Registered

2014-01-31