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 SLURM scripts:
| System | Version | Command |
|---|---|---|
| HPC2021 | 2019.303 | module load adf/2019 |
Sample of input files and 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