What is ADF?

Questions

• What is ADF?
• What is the ADF-GUI?
• What is BAND?
• What is the BAND-GUI?
• What is SCM?
• Who are the authors of ADF?

• Who uses ADF, the ADF-GUI, BAND, or the BAND-GUI?
• How to purchase ADF, the ADF-GUI, BAND, or the BAND-GUI?
• Where do I find documentation for ADF, the ADF-GUI, BAND, or the BAND-GUI?
• Can I get news about ADF by E-mail?
• Is there a tutorial for ADF, the ADF-GUI, BAND, or the BAND-GUI?
• Can I find examples for ADF, the ADF-GUI, BAND, or the BAND-GUI?
• Can I use ADF or BAND for heavy element compounds?
• Can I use ADF or BAND for transition metal compounds?
• Can I use solvent effects with ADF?
• Can I use ADF for protein chemistry?
• Which spectroscopic properties can ADF or BAND calculate?

Answers

ADF is the name of a software package, the Amsterdam Density Functional package. With this software you can make detailed computational studies of molecules: their physical and chemical properties. This is done using quantum chemistry. ADF performs electronic structure calculations based on Density Functional Theory (DFT). ADF is the name of the program that treats finite molecular systems, but sometimes its name is also used to refer to the entire package, including BAND and the ADF-GUI. More Info on ADF

The ADF-GUI (ADF-Graphical User Interface) is the name of a software package that provides an easy way to use the ADF package. It provides a Graphical User Interface to the main ADF package, and it contains several tools to present ADF results in pictures rather than words. More Info on the ADF-GUI

BAND, also called ADF-BAND, is the name of a software package closely related to ADF. Using similar methods and techniques as ADF (quantum chemistry, DFT), you use it to study periodic systems: solids, surfaces, slabs, polymers, and reactions on surfaces. BAND is a separate software product: you can use it without using ADF. More Info on BAND

The BAND-GUI (BAND-Graphical User Interface) is the name of a software package that provides an easy way to use the BAND package. It provides a Graphical User Interface to the main BAND package, and it contains several tools to present BAND results in pictures rather than words. More Info on the BAND-GUI

SCM (Scientific Computing & Modelling NV) is the company that develops, supports and markets the ADF, the ADF-GUI, BAND, and the BAND-GUI software and provides support to the users. SCM is a spin-off company from Prof. Baerends' Theoretical Chemistry group at the Vrije Universiteit in Amsterdam, The Netherlands, and exists since 1995. SCM cooperates with various academic developers around the world who are responsible for the majority of the new functionality. The ADF package is SCM's only product. The scientific staff at SCM exists of experienced quantum chemists with Ph.D. degrees in theoretical chemistry and many years of experience in ADF development. More info

Over the years, many scientists have added new functionality to ADF. ADF started in the group of Prof. Baerends in Amsterdam, The Netherlands in the early 1970's. Many contributions come from Prof. Ziegler's group in Calgary, Canada. More recently, the theoretical chemistry group in Groningen has become active. Several former postdocs, mainly from Prof. Ziegler's group, are now starting new ADF developments in their own groups. SCM is actively stimulating new cooperations with other scientists who wish to add functionality to ADF.

ADF is used by both academic and industrial researchers worldwide, in all parts of chemistry ranging from pharmacochemistry to material science. Traditionally it was used mainly by computational chemists. Nowadays also many experimental chemists use it for interpreting their results and the first uses of ADF for teaching chemistry have been noted.
It is particular popular in the research areas of homogeneous and heterogeneous catalysis, inorganic chemistry, heavy element chemistry, biochemistry, and various types of spectroscopy.
The ADF-GUI and BAND-GUI are especially useful for ADF users who are less experienced in computational chemistry, and for people who want to get started quickly and visualize results conveniently and rapidly.

The easiest way to purchase ADF, the ADF-GUI, or BAND is through the Sales section of this website. There you will find all the information about prices and discounts for specific regions. Here you can also find how to order ADF:

• Complete and submit the on line Purchase Order Form
• After our confirmation by E-mail, print, sign, and fax the SCM License Agreement to SCM.
• After that, you will receive a personal username and password, which will allow you to download
  the software and get started immediately.
• A letter of acceptance and an invoice will later be sent to you by regular mail.

You can also first ask for a price quote only.

The easiest startpunt for finding documentation is the Documentation section of this website. There you will find many sources of information on the functionality of ADF, the ADF-GUI, BAND, and the BAND-GUI:

• User's guides, tutorials, release notes, installation manuals, overviews
• A paper copy of the ADF brochure is available upon request from SCM or one of our resellers.
• The (slightly outdated) review paper "Chemistry with ADF" can be downloaded.
• Ph.D. theses related to ADF or BAND are available.
• Contact SCM with any question you have about functionality of our software.

Yes. Anyone can subscribe to the ADF Newsletter. This Newsletter is sent out by SCM at most a few times per year. The ADF mailing list is intended for communication between ADF users about the practical use of ADF. Anyone can subscribe to it. The ADF mailing list archive is only accessible for current ADF users. SCM may also comment on postings to the ADF-list and post advice on ADF usage that is expected to be of broad interest among ADF users. SCM strongly advises all ADF users to subscribe to the list. The list is not intended for sending error reports to SCM (use support@scm.com instead).

There are tutorials for the ADF-GUI and the BAND-GUI. Tutorials for the ADF-GUI and BAND-GUI can be found on the Documentation section of this website. These tutorials will allow you to get started quickly both with the ADF-GUI or BAND-GUI modules and with ADF or BAND itself. On the Documentation section of this website you can also find the ADF User's Guide, the BAND User's Guide and documents describing the Properties, Utilities and Analysis programs that come with ADF.

Yes. On the Documentation section of this website you can find examples for ADF and for BAND, including tuorials for the ADF-GUI and the BAND-GUI. The examples for ADF and for BAND describe the set of example calculations (input and output files) for ADF, BAND and the property programs that you can download once you have a username and password.

Yes, ADF and BAND are very well suited for treating heavy elements and are very popular in this research area. The reasons for this popularity are:

• ADF and BAND have reliable basis sets for all heavy elements up to Z=118.
  These range in size from single-zeta or double-zeta basis sets with a frozen core to quadruple zeta
  all-electron basis sets with many polarization functions that yield near basis-set-limit results.
• ADF and BAND allow all-electron calculations for all elements,
  and have no need for ECP or pseudopotential approximations.
• ADF and BAND use reliable and efficient relativistic methods,
  most notably the ZORA scalar relativistic approach, which is also used for gradients.
  ADF and BAND can also use Spin-Orbit coupling in addition to ZORA.
• Relativistic effects can also be included for most types of property calculations.

From the beginning, DFT (and ADF) have been used a lot for studying transition metal compounds, which are often problematic for Hartree-Fock based methods. ADF is very popular among inorganic chemists because of its features that ensure a robust treatment of transition metal compounds:

• Robust SCF convergence schemes
• Reliable initial guess for the SCF based on atomic or molecular fragments.
• Possibilities to steer the SCF in case of convergence problems
• Robust geometry convergence for transition metal compounds

Yes, the COSMO approach has been implemented in ADF and can be used for various types of calculations. COSMO treats the solvent as a continuum. An alternative way of modeling the solvent is by treating the solvent molecules explicitly with the QM/MM method. New approaches are constant being developed, like DFT/DFT methods.

Yes. Although "pure" DFT calculations are typically still restricted to system sizes of a few hundred atoms for typical runs, the QM/MM method enables much larger calculations, featuring many thousands of atoms in the MM part. The "active site" of interest is then still treated at the high DFT level of theory and this method is therefore very suitable for problems in bio-inorganic chemistry. Tools are available to facilitate the building of a QM/MM input file from a large PDB file.

ADF enables the calculation of many different types of spectroscopic properties, including, but not limited to:

• Optical spectra (excitation energies, oscillator strengths) using Time-Dependent DFT
• NMR for light and heavy elements, shieldings and spin-spin coupling constants
• Chiral properties: Circular Dichroism and
  Optical Rotatory Dispersion using ADF's efficient TDDFT implementation.
• ESR g-tensors, magnetic and electric hyperfine tensors, nuclear quadrupole coupling constants
• Nonlinear optics (frequency-dependent hyperpolarizabilities)
• Vibrational spectroscopy (IR, Raman, VCD)

The BAND program can calculate frequency-dependent dielectric functions for one-dimensional and three-dimensional systems. All of these properties can be calculated efficiently on parallel computers.