ADF has been developed in Amsterdam since the early seventies, with significant contributions from academic collaborators elsewhere. SCM is a spin off from the Baerends group in Amsterdam. More than 512 Mb in case of very large calculations (per CPU). The programs may run in as little as 32Mb memory for moderately sized systems. For BAND the disk storage requirements tend to be considerably higher. The amount of memory and disk space required depends strongly on the size of the molecule and the type of application.
Macintosh OS X platform is also supported.
Supported Platforms Software is available on a wide variety of modern Unix and Linux platforms, including Pentium/Athlon with Linux, SGI, Compaq, and IBM.
SCM offers MOPAC2012 with a GUI on Windows, Mac OS X, and Linux. SCM is a value-added reseller of MOPAC2012 for Stewart Computational Chemistry. SCM's integrated Graphical User Interface facilitates rapid switching between MOPAC2012 and other SCM programs.
The MOPAC2012 binaries with PM7 and PM7-TS parameters are now included in the latest snapshots, free of charge for all academic ADF users. This is a powerful semi-empirical molecular modeling program that is useful for modeling basic properties of molecules more approximately but more quickly than density functional theory can. MOPAC2012: Semi-empirical calculations (PM6, PM7)
Since DFTB has been implemented for molecular as well as periodic systems, it is also a fast pre-optimizer for full molecular and periodic DFT calculations with ADF and BAND. Long-range interactions are described with empirical dispersion corrections and the novel DFTB3 approach handles charged systems accurately.Īs such, relatively accurate simulations of large systems and long time scales can be achieved even on desktop computers.
Furthermore, reliable relativistic methods ( ZORA or spin-orbit coupling) are available with all-electron basis sets for the whole periodic table, removing the need for a pseudopotential / effective core potential approximation.ĭFTB: Density-functional based tight-bindingĭFTB provides accurate results at a fraction of the cost of a DFT evaluation through parameterization of the integrals. Localized atomic orbital (LCAO) basis sets allow for the proper modeling of 1D (polymers) and 2D (surfaces) periodic structures without artifacts and reduced performance arising from the artificial three-dimensional periodicity necessary in popular plane wave codes.
DFT calculations are easily prepared and analyzed with an integrated GUI.īAND: Periodic DFT for polymers, surfaces and crystalsīAND is the periodic density functional theory extension of molecular code ADF. A vast range of spectroscopic properties and comprehensive analysis tools yield invaluable insight in chemical structure and reactivity. Heavy elements and transition metals are accurately modeled with ADF's reliable relativistic ZORA approach and all-electron basis sets for the whole periodic table (H-Uuo). The computational chemistry package consists of the following software modules:Īmsterdam Density Functional (ADF): Powerful molecular DFT with unique featuresĪDF is an accurate, parallelized and powerful computational chemistry program to understand and predict chemical structure and reactivity with density functional theory (DFT) methods. SCM's computational chemistry suite is a premium software package for all your material modeling needs.
SCM offers a premium-quality, integrated, GUI-supported software suite for modeling the most challenging problems in materials science and chemistry.