CCL: ADF2012 release of Amsterdam Density Functional (ADF) software suite

Dear CCL subscribers,

SCM proudly announces a new major release, ADF2012, of our suite of chemical modeling programs.

The Slater-based LCAO Density Functional Theory codes for molecules (ADF) and periodic systems (BAND) feature all-electron basis sets for the entire periodic table and relativistic effects through ZORA with spin-orbit coupling. Both codes offer a very broad range of spectroscopy calculations and are popular tools for structure and reactivity studies in chemistry and material science.

Apart from our flagship DFT programs, SCM now also offers a density-functional based tight-binding (DFTB) code for fast approximate DFT calculations of molecules or periodic systems with molecular dynamics capabilities and full GUI support for Dr. Stewart's semi-empirical MOPAC2009 program.

Reactive molecular dynamics calculations can be run and analyzed with the reactive force field program ReaxFF. The post-ADF COSMO-RS module, with a database of almost 1900 compounds, predicts thermodynamic properties of mixed fluids and solutions.

An integrated graphical user interface seamlessly switches between modules and allows for cross-platform preparation, execution and analysis. GUI tutorials make the codes easy to learn and use. The programs run out of the box in parallel on all major computer platforms (Windows, Mac, Linux, UNIX).

A snapshot of new features in ADF2012:

* latest xc functionals, including (hybrid)metaGGAs and dispersion corrections

* electronic transport properties with non-self-consistent Green’s functions

* homogeneous electric fields for surfaces, flexible unit cells, phonons

* fast DFTB code for molecules and periodic systems, including DFTB3 and dispersion corrections

* PyMD python interface to perform complex molecular dynamics: QM/MM, adaptive, metadynamics

* ReaxFF reactive force field for molecular dynamics studies of complex systems

More details: http://www.scm.com/News/ADF2012.html

Authors: http://www.scm.com/About/AboutAuthors

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Best regards,

Stan van Gisbergen, on behalf of the SCM team.