Editing ADF

go back to [[Main Page]], [[Computational Resources]], [[Chemistry & More]], [[Computational Codes]]



ADF (Amsterdam Density Functional) is a Fortran program 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 underlying theory is the Kohn-Sham approach to the Density-Functional Theory (DFT). This implies a one-electron picture of the many-electron systems but yields in principle the exact electron density (and related properties) and the total energy.

ADF has been developed since the early 1970s (at that time called HFS, later AMOL), mainly by the two theoretical chemistry groups of, respectively, [http://www.chem.vu.nl/en/sec/tc the Vrije Universiteit in Amsterdam] and [http://www.cobalt.chem.ucalgary.ca/group/master.html the University of Calgary, Canada]. Other researchers have also contributed. A recent (new) development center is [http://theochem.chem.rug.nl the Theoretical Chemistry group at the Groningen university]. As a major research tool of these academic development groups ADF is in continuous development and retains a firm basis in the academic world.

Maintenance and distribution of the commercial (export) version of the program is done by Scientific Computing & Modelling NV ([http://www.scm.com SCM]), a company based in Amsterdam, formally split off from the theoretical chemistry group in Amsterdam but practically still very much a part of it. Documentation such as User manuals, Installation instructions, Examples, Theoretical documents can be found at the SCM web site.



== Versions ==

[[ADF_2004.01]] Installed on [[Kimik]]

[[ADF_2005.01]] Installed on [[Kimik]]

[[ADF_2006]] Installed on [[Kimik]] and [[Infi]]

[[ADF_2007.01]] Installed on [[Kimik]] and [[Infi]]

[[ADF_2008.01]] Installed on [[Kimik]], [[Kimik2]], [[Cesca]]

[[ADF_2009.01]] Installed on [[Kimik2]], [[Cesca]]

== How to submit calculations on CESCA ==

You can tune the following script to your favourite queue and number of CPU

* large queue [[adf08_large.sh]]

== Scaling ==

kimik.iciq.es
 nº CPUS    
    1        ?
    2        ?
    4        ?
    8        ?

infi.iciq.es
 nº CPUS
    2        ?
    4        ?
    8        ?