What is ADF?

ADF stands for “Amsterdam Density Functional” and denotes a package of programs that uses Density Functional Theory (DFT) to understand and predict chemical structure and reactivity for electronic and molecular structure calculations.

Permission of using ADF

ADF is an licensed software which is available for specific research groups subscribed its license. If you have a ADF license, send your license information (e.g. official purchase confirmation, authorization from research group leader) to ITS HPC Team to gain access of the software in HPC systems.

Authorized users will be assigned in the group of “adf-XXX”. Otherwise you will not have permission to run ADF. You may check your group membership with command “groups”:

$ groups
$ student adf-XXX

Using ADF

To use ADF, please use the following commands or refer to the sample PBS/SLURM scripts:

System Version Command
HPC2015 2014.10 module load adf/2014
HPC2021 2019.303 module load adf/2019

Sample of input files and PBS/SLURM command file are available in /share1/adf/sample/. Explanation is embedded in these files.

Addtional Information

Official documentation can be obtained from ADF Website