orbkit

beta

A Toolbox for Post-Processing Quantum Chemical Wavefunction Data

Add a Review
3 Downloads (This Week)
Last Update:
Download orbkit.v0.2.0.tar.gz
Browse All Files
Windows Mac Linux

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).

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!

orbkit Web Site

Update Notifications





Write a Review

User Reviews

Be the first to post a review of orbkit!

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
Screenshots can attract more users to your project.
Features can attract more users to your project.

Icons must be PNG, GIF, or JPEG and less than 1 MiB in size. They will be displayed as 48x48 images.