ADF

Quantum Chemistry (DFT)

Description

ADF (Amsterdam Density Functional) is suitable for calculations on atoms and molecules (in gas phase or solution). It can be used for the study of such diverse fields as molecular spectroscopy, organic and inorganic chemistry, crystallography and pharmacochemistry.

A separate program in the ADF package, BAND, is available for the study of periodic systems: crystals, surfaces, and polymers.

The present license also includes the Graphical User Interfaces to ADF and BAND.  For details about installing the GUI on your local workstation please contact Nino Runeberg.

The GUIs can also be conveniently used from CSC's servers via the FreeNX Remote Desktop.

Version

The following versions are available:

• ADF 2012.01 is available on Vuori and Hippu(Hippu1-2, and Hippu3-4)
  
• ADF 2010.02 is available on Louhi, Vuori, and Hippu
• ADF 2009.01 is available on Murska
  
• For older versions check "module avail adf"
  

This documentation only covers the latest version of the software.

• New features in ADF 2012
• Release notes of  version 2010.02
  

Usage

In order to set the interactive ADF environment  issue the command:

module load adf

Vuori

If you want to use the  ADF  GUI's (adfinput , adfview etc.) it is recommended to run these on the compute nodes

salloc -p interactive -n 1 -t 02:00:00 srun adfview

To perform an ADF calculation, you need to prepare a batch job file. There is no difference between a parallel or serial (1 CPU) job, however, except for the number of allocated CPU's, of course. The example below calculates the structure of a water molecule at the LDA level.

Sample job-adf12-vuori.job for Vuori.
Submit the job with:

sbatch job-adf12-vuori.job

The

If you are using a local installation of the GUI you can download a sample queue from here (courtesy of Sergio Losilla). Copy it

to your local $HOME/.scm_gui  folder.

Louhi

Sample job-adf10-louhi.job for Louhi.
Submit the job with:

qsub job-adf10-louhi.job

Hippu

On Hippu interactive usage is allowed, hence it is enough to load the module and start the executable.

Murska

If you want to use the GUI's on Murska, you need to open an interactive session to a compute node. Running interactively on the front end is, as always, forbidden. On Murska you can open an interactive xterm to a compute node with the command:

bsub -I /usr/bin/xterm

Use that xterm to setup the interactive ADF environment and to launch  the  ADF  GUI's (adfinput , adfview etc.).

Sample job-adf09-murska.job for Murska.
Submit the job with:

bsub < job-adf09-murska.job

If you are using a local installation of the GUI you can download a sample queue from here (courtesy of Sergio Losilla). Copy it

to your local $HOME/.scm_gui  folder.

Manual and additional documentation

• The ADF and BAND manuals are available in different formats online:
  
  • Online docs
    

• Course material from the ADF course at CSC, 2006. Courtesy of Dr. Michael Patzschke.
• Additional information can be found at the ADF home page.
• There are also user forums for ADF and BAND.
• ADF/BAND standard End User License Agreement (EULA) applies to all licenses.

References

Detailed instructions on how to properly cite results obtained with the ADF/BAND package.

For calculations with the molecular ADF program, version 2010:

1. G. te Velde, F.M. Bickelhaupt, S.J.A. van Gisbergen, C. Fonseca Guerra, E.J. Baerends, J.G. Snijders and T. Ziegler, Chemistry with ADF. Journal of Compututational Chemistry 22, 931 (2001)

2. C. Fonseca Guerra, J.G. Snijders, G. te Velde and E.J. Baerends, Towards an order-N DFT method. Theoretical Chemistry Accounts 99, 391 (1998)

3. ADF2010, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com
Optionally, you may add the following list of authors and contributors:
E.J. Baerends, T. Ziegler, J. Autschbach, D. Bashford, A. Bérces, F.M. Bickelhaupt, C. Bo, P.M. Boerrigter, L. Cavallo, D.P. Chong, L. Deng, R.M. Dickson, D.E. Ellis, M. van Faassen, L. Fan, T.H. Fischer, C. Fonseca Guerra, A. Ghysels, A. Giammona, S.J.A. van Gisbergen, A.W. Götz, J.A. Groeneveld, O.V. Gritsenko, M. Grüning, S. Gusarov, F.E. Harris, P. van den Hoek, C.R. Jacob, H. Jacobsen, L. Jensen, J.W. Kaminski, G. van Kessel, F. Kootstra, A. Kovalenko, M.V. Krykunov, E. van Lenthe, D.A. McCormack, A. Michalak, M. Mitoraj, J. Neugebauer, V.P. Nicu, L. Noodleman, V.P. Osinga, S. Patchkovskii, P.H.T. Philipsen, D. Post, C.C. Pye, W. Ravenek, J.I. Rodríguez, P. Ros, P.R.T. Schipper, G. Schreckenbach, J.S. Seldenthuis, M. Seth, J.G. Snijders, M. Solà, M. Swart, D. Swerhone, G. te Velde, P. Vernooijs, L. Versluis, L. Visscher, O. Visser, F. Wang, T.A. Wesolowski, E.M. van Wezenbeek, G. Wiesenekker, S.K. Wolff, T.K. Woo, A.L. Yakovlev

For calculations with the periodic structures BAND program, version 2010:

1. G. te Velde and E.J. Baerends, Precise density-functional method for periodic structures. Physical Review B 44, 7888 (1991)

2. G. Wiesenekker and E.J. Baerends, Quadratic integration over the three-dimensional Brillouin zone. Journal of Physics: Condensed Matter 3, 6721 (1991)

3. BAND2010, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com
Optionally, you may add the following list of authors and contributors:
P.H.T. Philipsen, G. te Velde, E.J. Baerends, J.A. Berger, P.L. de Boeij, J.A. Groeneveld, E.S. Kadantsev, R. Klooster, F. Kootstra, P. Romaniello, D.G. Skachkov, J.G. Snijders, G. Wiesenekker, T. Ziegler

Contacts

Please contact Nino Runeberg for further information.