Preface

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 BAND is available for the study of periodic systems: crystals, surfaces, and polymers. The COSMO-RS program is used for calculating thermodynamic properties of (mixed) fluids.

The underlying theory is the Kohn-Sham approach to 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.

If ADF is a new program for you we recommend that you carefully read Chapter 1, section 1.2 'Technical remarks, Terminology', which presents a discussion of a few ADF-typical aspects and terminology. This will help you to understand and appreciate the output of an ADF calculation.

ADF has been developed since the early 1970s (at that time called HFS, later AMOL), mainly by the two theoretical chemistry groups of, respectively, the Vrije Universiteit in Amsterdam (http://www.chem.vu.nl/en/research/division-theoretical-chemistry/index.asp) and the University of Calgary, Canada (http://www.cobalt.chem.ucalgary.ca/group/master.html). Other researchers have also contributed. 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 (SCM) (http://www.scm.com), 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.

Publications based on research with ADF should include appropriate references to the program. We recommend that references are made both to the program itself and to publications related to its development and structure. See the References document, available at the SCM web site.