ADF - Amsterdam Density Functional - program system for electronic structure calculations.
The two main programs are ADF (for molecules) and ADF-BAND - or shortly BAND - for periodic structures: polymers, slabs, crystals.
Several smaller programs ("utilities") for pre- and postprocessing data of ADF (molecular) belong to the package.

ADF is employed for the study of such diverse fields as molecular spectroscopy, organic and inorganic chemistry, pharmacochemistry and material sciences. The capabilities of the program include:

• Geometry Optimization.
• Search of Transition State.
• Tracing a Reaction Path (by a Linear Transit).
• Computation of Frequencies and Force Constants. Thermodynamic properties.
• A choice of Density Functionals, for the Local Density Approximation (LDA) as well as for the Generalized Gradient Approximation (GGA).
• Scalar relativistic effects.
• Spin-Orbit coupling: full relativistic effects, using double group symmetry.
• Electric fields: homogeneous and/or point charges.
• Spin polarized densities.
• Computation of any electronic configuration. Ionization and excitation energies are obtained by comparing the calculations on the molecular ground state and ion or excited configuration respectively.
• Automatic handling of point group symmetry for most of the commonly used symmetry groups (up to eightfold symmetry axis).
• A fragment-based approach with corresponding analysis of results: bonding energy, Mulliken populations, one-electron eigenvectors, etc. are expressed in the related fragment properties.
• Analysis of the bonding energy by a decomposition in conceptually useful components.

The size of molecules that can be handled depends on the computer, the available diskspace, the symmetry of the molecule, and on the required precision in terms of basis sets, etcetera. As a general indication, one might say that an organometallic compound with low symmetry and consisting of 100-150 atoms would comprise a big calculation.

All documentation is available on the SCM web site: http://www.scm.com/

See also russian description.

20 Apr 2001

Due to a change in our pricing policy, an academic license for the Amsterdam Density Functional program (ADF) is now available from 175 US$ per year. This includes the molecular ADF code, the periodic structure program ADF-BAND and parallelization. Regional and multi-CPU discounts apply.

Outstanding features of ADF include:

• analysis of results in terms of user-defined molecular fragments
• decomposes energy in chemically useful quantities (steric interaction etc.)
• highly-optimized, accurate and tunable numerical integration
• very well suited (i.e. reliable) for transition metal complexes
• chemistry for gas phase, solvents (COSMO), and solid states
• inclusion of scalar and spin-orbit relativistic effects
• high-quality Slater type basis sets for the whole periodic system
• efficient: well parallellized, uses full molecular symmetry, cut-offs, QM/MM
• many modern exchange-correlation potential/energy functionals available.
• molecular properties: NMR, UV/VIS (TDDFT), ESR, IR, Raman, EPR, etc.
• Automatic transition state search and trace of Intrinsic Reaction Coordinate
• Advanced charge analysis methods (better than Mulliken)
• Continuous development in TC groups of Profs. Baerends, Ziegler, and Snijders

19 Mar 2002

SCM proudly announces the 2002 release of ADF, the complete density functional program for chemists, with the following new features:

• additional and improved Slater type basis sets
• improved xc potentials (SAOP and GRAC) for property calculations
• modern GGA and meta-GGA energy functionals
• NMR spin-spin coupling constants, including relativistic effects
• new EPR/NMR program for high-spin states and analysis
• analytic second derivatives
• combination of linear scaling and parallelization techniques
• improved efficiency for QM/MM calculations with many thousands of atoms

Please have a look at SCM website or contact by E-mail ( info@scm.com) for further information.