As one of the first DFT codes for understanding molecules and their properties, Amsterdam Density Functional (ADF) originated in the 1970s from the theoretical chemistry group at the VU Amsterdam. 4 decades later, ADF is still developed by experienced chemists and physicists. More recently ADF is also being marketed by passionate scientists. Centered around ADF and its excellent graphical interface, more functionality has been developed including periodic DFT code (BAND), density-functional based tight-binding (DFTB), reactive molecular dynamics (ReaxFF) and fluid thermodynamics (COSMO-RS). SCM (Software for Chemistry & Materials aka Scientific Computing & Modelling) strives to deliver easy but powerful computational chemistry software for researchers in academia, government and industry. With many collaborators worldwide we include latest developments to empower you with the best modeling tools for your chemical or materials science research. Strong points of ADF (heavy elements, spectroscopy, organic electronics, environment effects, chemical bonding analysis) and the other modules in the ADF modeling suite are reviewed and highlighted with examples from the recent literature. The advantages of the integrated GUI for all our tools as well as new and emerging scripting structures for multi-scale calculations and workflows will be discussed We will review the advantages of external collaborations synergizing with in-house code development and technical support, and in particular reveal exciting opportunities within EU networks.

ADF modeling suite for Software for Chemistry & Materials aka Scientific Computing & Modelling

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.