ADF
ADF has a 30-year track record as a premium-quality quantum chemistry software package based on Density Functional Theory (DFT). Confira mais programas, tais como Lasergene, Adding Machine ou wxMaxima, que podem ser similares a Amsterdam Density Functional (ADF) Program. Thank you for using our software library. Use the link below and download Amsterdam Density Functional (ADF) Program legally from the developer's site. However, we must warn you that downloading Amsterdam Density Functional (ADF) Program from an external source releases FDM Lib from any responsibility.
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.
News!
For the present licensing period (1 Feb 2019-31 Jan 2020) we have extended the license to cover three new modules:
* Quantum Espresso, including a GUI for input generation and output visualization
* COSMO-RS
* ReaxFF
Depending on the level of usage, we might prolong the extended license to the subsequent licensing period.
* COSMO-RS
* ReaxFF
Depending on the level of usage, we might prolong the extended license to the subsequent licensing period.
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 NoMachine Remote Desktop.
The settings for the SLURM batch jobs launced via ADFjobs look like:
Available
Version on CSC's Servers
Taito: ADF 2019.104
This documentation only covers the latest version of the software.
Versions for Workstations
Usage
In order to set the interactive ADF environment issue the command:
module load adf/2019.104
Taito
If you want to use the ADF GUI's (adfinput , adfview etc.) it is recommended to run these on the compute nodes
salloc -p serial -n 1 -t 02:00:00 srun --x11=first 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 shows one geometry optimization cycle of Tetrapropylammonium (TPA) in a ZSM-5 channel.
Sample job-adf19-taito.job for Taito.
Submit the job with:
Sample job-adf19-taito.job for Taito.
Submit the job with:
sbatch job-adf19-taito.job
Discipline
ChemistryReferences
When you publish results in the scientific literature that were obtained with programs of the ADF package, you are required to include references to the program package with the appropriate release number, and a few key publications.
In addition to these general references, references to special features are mandatory, in case you have used them.
General References
G.te Velde, F.M. Bickelhaupt, E.J. Baerends, C. Fonseca Guerra, S.J.A. van Gisbergen, J.G. Snijders and T. Ziegler, Chemistry with ADF, Journal of Computational Chemistry 22, 931 (2001) (
bibtex
)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)
ADF2019, 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, A.J. Atkins, J. Autschbach, O. Baseggio, D. Bashford, A. Bérces, F.M. Bickelhaupt, C. Bo, P.M. Boerrigter, L. Cavallo, C. Daul, D.P. Chong, D.V. Chulhai, L. Deng, R.M. Dickson, J.M. Dieterich, D.E. Ellis, M. van Faassen, L. Fan, T.H. Fischer, C. Fonseca Guerra, M. Franchini, A. Ghysels, A. Giammona, S.J.A. van Gisbergen, A. Goez, A.W. Götz, J.A. Groeneveld, O.V. Gritsenko, M. Grüning, S. Gusarov, F.E. Harris, P. van den Hoek, Z. Hu, C.R. Jacob, H. Jacobsen, L. Jensen, L. Joubert, J.W. Kaminski, G. van Kessel, C. König, F. Kootstra, A. Kovalenko, M.V. Krykunov, E. van Lenthe, D.A. McCormack, A. Michalak, M. Mitoraj, S.M. Morton, J. Neugebauer, V.P. Nicu, L. Noodleman, V.P. Osinga, S. Patchkovskii, M. Pavanello, C.A. Peeples, P.H.T. Philipsen, D. Post, C.C. Pye, H. Ramanantoanina, P. Ramos, W. Ravenek, J.I. Rodríguez, P. Ros, R. Rüger, P.R.T. Schipper, D. Schlüns, H. van Schoot, G. Schreckenbach, J.S. Seldenthuis, M. Seth, J.G. Snijders, M. Solà, M. Stener, M. Swart, D. Swerhone, V. Tognetti, 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
Support
Manual
- The ADF and BAND manuals are available in different formats online:
- 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 is also a mailing list for ADF and BAND.
Licensing restrictions
- You may use the Software exclusively for non-profit research purposes.
- Only users from academic (i.e. degree-granting) institutes are allowed to use the Software
- Please read the ADF/BAND standard End User License Agreement (EULA) for a complete description
ADF has a 30-year track record as a premium-quality quantum chemistry software package based on Density Functional Theory (DFT). Main features: - the molecular DFT program ADF - the periodic DFT program BAND.PCWin Note:Amsterdam Density Functional (ADF) Program 9.0 download version indexed from servers all over the world. There are inherent dangers in the use of any software available for download on the Internet.PCWin free download center makes no representations as to the content of Amsterdam Density Functional (ADF) Program version/build 9.0 is accurate, complete, virus free or do not infringe the rightsof any third party. PCWin has not developed this software Amsterdam Density Functional (ADF) Program and in no way responsible forthe use of the software and any damage done to your systems.
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