This is the Linux app named orbkit (Moved to Github) whose latest release can be downloaded as orbkit.v0.5.0.tar.gz. It can be run online in the free hosting provider OnWorks for workstations.
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orbkit (Moved to Github)
DESCRIPTION:
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!
Audience
Science/Research, Advanced End Users, End Users/Desktop
User interface
Command-line
Programming Language
Python, C++
Categories
This is an application that can also be fetched from https://sourceforge.net/projects/orbkit/. It has been hosted in OnWorks in order to be run online in an easiest way from one of our free Operative Systems.