ASE

The Atomic Simulation Environment (ASE) tool collection suite was designed as a flexible, easy-to-use, and customizable approach for the manipulation of quantum chemical models as well as for setting up and running the calculations required and for the analysis of the final results.

The development of ASE was originally started at the Technical University of Denmark but received also significant contributions from a large, international community. While ASE is available under a GNU LGPL license, a modified version of this library is shipped together with the ADF modeling suite.

This latter version of ASE provides the interfaces to ADF, BAND, DFTB, ReaxFF, and UFF. In addition, the shipped version was extended by several command line scripts that allow one to perform tasks such as geometry and transition state searches in terms of single-line commands.

The interfaces of ASE to the ADF modeling suite were written by Damien Coupry and Thomas M. Soini.

While the reader is encouraged to consult the very detailed ASE manual for the clarification of technical details, an overview about the general concepts and mechanisms behind ASE is provided. The rest of this section is then dedicated to a documentation and a demonstration of the usage of the extensions to ASE provided in the ADF modeling suite.

External ASE links:

Note

On Windows machines the developers of the ASE library provide only a partial support, see the ASE website for further details.