Amsterdam Density Functional (ADF): DFT for molecules
BAND: 1D, 2D, 3D periodic DFT
DFTB: fast approximate DFT
MOPAC2012: semi-empirical (PM6, PM7)
ReaxFF: reactive molecular dynamics
COSMO-RS: log P, solubilities, pKa
DFT to MD software for tackling the most difficult
research questions in materials science and chemistry. The ADF
modeling suite installs out of the box and offers powerful
computational tools with an integrated Graphical Interface.
The ADF Program for molecular modeling
With ADF structure, reactivity
and spectroscopy of molecules is modeled with accurate and efficient
DFT methods, including the latest xc functionals, relativistic
effects and all-electron basis sets.
The periodic structure program
Periodic structures (polymers,
surfaces and crystals) can be modeled with our BAND program,
featuring relativistic methods, modern xc functionals and many
optical and spectroscopic properties.
The approximate DFT program
DFTB is a fast and effective
Density Functional based approach to model molecules, crystals,
polymers, and surfaces. It can be used as a pre-optimizer or to get
quick insight in spectra and dynamical behavior.
The semi-empirical program
MOPAC is a semi-empirical program
for quick and basic modeling of molecules and periodic systems, with
parameters (PM6, PM7) available for most of the periodic table,
including all transition metals.
ReaxFF for modeling chemical
ReaxFF is now available with use
of our powerful GUI to run and analyze reactive molecular dynamics
simulations based upon the reactive force field method of van Duin
COSMO-RS for fluid
With our COSMO-RS implementation
including a database of over 1800 compounds many thermodynamic
properties of solutions and mixtures can be predicted.