orbkit

beta

A Toolbox for Post-Processing Quantum Chemical Wavefunction Data

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Description

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).

We recommend that you use the orbkit git-repository (click "Code" above) for the latest and greatest features. The zip file for download here is only for convenience but may be outdated!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 (2014).

New Release 0.2.0 with a new documentation (orbkit.sourceforge.net) out now!

orbkit Web Site

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 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

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