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.