The Amsterdam Density Functional modeling suite¶
This page contains general information about the ADF modeling suite installed on Stallo:
The DFT code ADF is used in many areas of chemistry and materials science, and consists of the following parts:
- The pure DFT code based on Slater type orbitals; ADF.
- The periodic DFT code BAND shares a lot of functionality with ADF.d for treating large periodic molecular systems.
- DFTB and MOPAC are fast approximate methods to study large molecules and big periodic systems, employing DFT-based and semi-empirical data, respectively.
- Reaction dynamics in large complex systems can be studied with bond order based ReaxFF.
- COSMO-RS uses quantum mechanical data from ADF to predict thermodynamic properties of solutions and mixtures (LogP, VLE, pKa, …)
Online info from vendor¶
The support people in NOTUR, do not provide trouble shooting guides anymore, due to a national agreement that it is better for the community as a whole to add to the community info/knowledge pool where such is made available. For ADF/BAND we advise to search in general documentation, sending emails to support (either metacenter or scm) or trying the ADF mailing list (see https://www.scm.com/Support for more info).
License and access policy¶
The license of ADF/Band is commercial.
NOTUR holds a national license of the ADF program system, making usage of ADF/BAND available for all academic scientists in Norway.
We have a national license for the following packages:
- ADF & ADFGUI
- BAND &BANDGUI
- DFTB & DFTBGUI
- REAXFF & REAXFFGUI
- NBO6 (on Stallo only, but machine license available for all users of Stallo).
Please note that this is an academic type license; meaning that research institutes not being part of Norwegian Universities must provide their own license to be able to use and publish results obtained with this code on NOTUR installlations.
When publishing results obtained with the referred software referred, please do check the developers web page in order to find the correct citation(s).