Software


 

 

 

 

 

  

 

 

Overview

SCM offers a premium-quality, integrated, GUI-supported software suite for modeling the most challenging problems in materials science and chemistry. SCM's  computational chemistry suite is a premium software package for all your material modeling needs.  The computational chemistry package consists of the following software modules:

Amsterdam Density Functional (ADF): Powerful molecular DFT with unique features

ADF is an accurate, parallelized and  powerful computational chemistry program to understand and predict chemical structure and reactivity with density functional theory (DFT) methods. 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). A vast range of spectroscopic properties and comprehensive analysis tools yield invaluable insight in chemical structure and reactivity. DFT calculations are easily prepared and analyzed with an integrated  GUI.

•BAND: Periodic DFT for polymers, surfaces and crystals

BAND is the periodic density functional theory extension of  molecular code ADF. 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. 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.

•DFTB: Density-functional based tight-binding

DFTB provides accurate results at a fraction of the cost of a DFT evaluation through parameterization of the integrals. Long-range interactions are described with empirical dispersion corrections and the novel DFTB3 approach handles charged systems accurately.

As such, relatively accurate simulations of large systems and long time scales can be achieved even on desktop computers. 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.

•MOPAC2012: Semi-empirical calculations (PM6, PM7)

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. The MOPAC2012 binaries with PM7 and PM7-TS parameters are now included in the latest snapshots, free of charge for all academic ADF users. SCM's integrated Graphical User Interface facilitates rapid switching between MOPAC2012 and  other SCM programs. SCM is a value-added reseller of MOPAC2012 for Stewart Computational Chemistry. SCM offers MOPAC2012 with a GUI on Windows, Mac OS X, and Linux.

ReaxFF: Reactive molecular dynamics

ReaxFF is a program for modeling chemical reactions with atomistic potentials based on the reactive force field approach developed by van Duin and co-workers. SCM has implemented and parallelized ReaxFF; and significantly optimized the original code, removing memory bottlenecks. Systems consisting of a 3D box of multiple molecules totaling hundreds of thousands of atoms can now be modeled on a modern desktop computer.

Parameters are included for many elements not included in traditional force fields, such as a number of transition metals. ReaxFF has been used over the past decade in various studies of inhomogeneous reactive systems, including solvent environments, interfaces, and molecules on metal and metal oxide surfaces.

COSMO-RS: Fluid-thermodynamics (log P, solubilities, pKa, etc.)

COSMO-RS (COnductor like Screening MOdel for Realistic Solvents) program allows for prediction of many properties of pure fluids, fluid mixtures, and solutions.

Seascape Scientific Partner: SCM, Netherlands


SCM offer user-friendly DFT software for chemists

Supported Platforms

Software  is available on a wide variety of modern Unix and Linux platforms, including Pentium/Athlon with Linux, SGI, Compaq, and IBM. Macintosh OS X platform is also supported.

Hardware Requirements

The amount of memory and disk space required depends strongly on the size of the molecule and the type of application. For BAND the disk storage requirements tend to be considerably higher. The programs may run in as little as 32Mb memory for moderately sized systems. 128Mb is preferable. More than 512 Mb in case of very large calculations (per CPU).

Scientific Partner Credentials

SCM is a spin off from the Baerends group in Amsterdam. ADF has been developed in Amsterdam since the early seventies, with significant contributions from academic collaborators elsewhere. The two other main ADF development centers are the Ziegler group in Calgary and the theoretical chemistry group in Groningen.




 

 

 

 

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