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||The periodic structure program BAND|
|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.||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||The semi-empirical program MOPAC2012|
|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.||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 reactions||COSMO-RS for fluid thermodynamics|
|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 and coworkers.||With our COSMO-RS implementation including a database of over 1800 compounds many thermodynamic properties of solutions and mixtures can be predicted.|
Fully functional versions of all of our software are available for a free 30-day evaluation period.
The programs may be run on any machine at your organization, and full support with answers to any question you have or problems you encounter will be provided.
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