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.
BAND can be used for the study of bulk crystals, polymers, as well as
surfaces: systems with periodicity in 1, 2, or 3 dimensions.
It is a high-precision research tool, typically used, for instance, to
obtain densities-of-states (total, partial, population) analyses and the
Potential Energy Surface (PES) of a chemisorption system or chemical
reaction at a metal surface.
Like ADF, BAND offers a variety of Density Functionals, spin-restricted or
spin-unrestricted calculations. It provides an analysis of the "bonding"
(cohesive) energy in conceptually useful components, Mulliken-type
population analyses and the charge-density fourier analysis (Form Factors).
BAND has no implementation of automatic optimizations or frequency
computations.
All documentation is available on the SCM web site: http://tc.chem.vu.nl/SCM