ADF Modeling Suite 2016 released

10 March 2016

It is our great pleasure to announce the release of ADF Modeling Suite 2016, along with our new website and logo, and an alternative trade name for SCM: Software for Chemistry & Materials.

Some highlights of the new release:

  • New XC functionals: range-separated hybrid HSE06 in BAND, various popular long-range corrected hybrids and new meta-GGA’s in ADF
  • SM12 solvation model and Constrained DFT in ADF
  • Spectroscopy: excitations from CV(n)-DFT, fast TDDFT+TB and sTDDFT, X-ray emission, surface-enhanced ROA, new kernel for periodic TDDFT, vibrationally resolved spectra from TDDFTB, hole states in BAND
  • Improved robustness for SCC-DFTB, COSMO, periodic optimizations, new HF exchange scheme
  • Analysis: unrestricted and periodic energy decomposition (pEDA), Fukui functions, Natural Transition Orbitals
  • Reactivity, PES: Automated reaction pathways for ReaxFF trajectories, new Transition State search options, MECP, analytic lattice gradients
  • GUI: support of the new features, job chaining, multiple spectra, improved orbital interaction visualization
  • Scripting: ASE interface for all codes (enabling NEB TS search, MD, …), new python library PLAMS, scripting support COSMO-RS, job chaining, more command line options, extensions to FlexMD multi-scale dynamics
  • Parameters, databases: QUASINANO2015 including repulsive potentials for light elements, latest 3OB parameters, new parameter sets for ReaxFF, ionic liquids database COSMO-RS

A comprehensive listing of new functionality and improvements is available on our brand new website, which we are proud to launch simultaneously.
We are very grateful for our continued collaboration with various groups, which helps us to get access to the latest academic developments. In this context, we would like to highlight the exciting contributions from several young developers as identified in the release notes.

We have rearranged the website. For existing users, our support page https://www.scm.com/support/ is the starting place to find the relevant documentation and support as well as a link to the downloads for our 2016 release. For previous releases, documentation is available as pdf.

Existing yearly subscribers can request a 2016 license from license@scm.com. We invite others to try out ADF Modeling Suite 2016 by requesting a free 30-day trial. As always, we look forward to your feed-back and thank you for your interest in ADF.