​Some highlights of the new release:
  • New XC functionals: Perdew’s SCAN meta-GGA and Truhlar’s MN15 set  of xc functionals are now available in ADF and/or BAND.
  • Model Hamiltonians / environment models: new relativistic options (X2C, MAPA), extension of Constrained DFT to excited states, localized COSMO with FDE, simplified DRF.
  • Spectroscopy: Ligand-Field DFT including f-d transitions, second hyperpolarizabilities, Two-Photon Absorption (TPA), faster TD(C)DFT in BAND and extension to 2D systems, CV(n)-DFT for singlet-triplet.
  • Analysis: reactivity descriptors from Conceptual DFT and/or QTAIM.
  • Reactivity, PES: Molecule gun in ReaxFF, e-ReaxFF, improved lattice optimizations and more robust phonon calculations.
  • Transport: NEGF methods in BAND and post-DFTB now supported in GUI.
  • Speed: periodic dispersion-corrected DFTB calculations much faster, speed-up of ReaxFF for dense systems.
  • GUI: much faster for large and periodic systems, faster response times, detailed insight band structures and projected DOS, a framework builder for MOFs, analysis VCD spectra, RDFs.
  • Quantum ESPRESSO GUI: we include the binaries of QE 6.0 for plane-wave periodic DFT calculations (also Windows) including GUI support for setting up input files and visualising the output.
  • Scripting: python framework now at python 3.5 with PLAMS, ASE and the iPython command shell, now supporting more codes and features, extensions to FlexMD (now also on Windows).
  • Parameters, databases: latest DFTB.org parameters, COSMO-SAC-2016 parameters from Lin group, basis sets for spin-spin couplings, new parameter optimisation features for ReaxFF.

A comprehensive listing of new functionality and improvements is available on SCM website.