PyFrag enables user-friendly and routine explorations and analyses of one- or multidimensional potential energy surfaces with the Amsterdam Density Functional (ADF) package. The Python source can be found in the download section. PyFrag is written by Willem-Jan van Zeist and is under development by Lando P. Wolters at the Theoretical Chemistry department at the Vrije Universiteit in Amsterdam. So far it has been mainly used for research in the subgroup of Prof. Dr. F.M. Bickelhaupt.

Version: 2007.02

Availability: MARCONI

Target: all

Official web site:

Related Commands:

module help pyfrag

Help and Documentation:

module help pyfrag" contains the info and an example of job script to run the software on the selected architecture .

Please ask to our UserSupport (mailto: for any problem or additional info.