orbkit moved to github

We have hosted the application orbkit moved to github in order to run this application in our online workstations with Wine or directly.

Quick description about orbkit moved to github:

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 ?-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!

Audience: Science/Research, Advanced End Users, End Users/Desktop.
User interface: Command-line.
Programming Language: Python, C++.
Categories: