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We are proud to announce the 2017 release of the ADF Modeling Suite, with excellent contributions from our collaborators and the continued efforts of the SCM team in Amsterdam.

Exciting new features include
Spectroscopy-

• Many new NLO properties (TPA, THG, ...): Hu, Autschbach & Jensen
• Constrained DFT with excited states: Ramos & Pavanello
• LFDFT for d-d and d-f transitions: Ramanantoanina & Daul
• CV-DFT for singlet-triplet excitations: Krykunov, Senn, Park & Seidu
• Faster periodic response with TD(C)DFT, including 2D systems: Raupach
• VCD analysis tools: Nicu

Reactivity & Analysis-

• Latest xc functionals (SCAN, MN15-L, ....): interface to libxc 3.0
• Special points, fat bands and improved pDOS analysis
• GUI support for NEGF with BAND (Thijssen group, includes self-consistent NEGF, gate & bias potential, spin transport) and post-SCF DFTB-NEGF (Heine group)
• FDE + local COSMO: Goez & Neugebauer
• Reactivity descriptors from conceptual DFT and QTAIM: Tognetti & Joubert
• Geometry optimization with SpinFlip in QUILD: Swart
• Spin-polarization and l-dependency for DFTB: Melix, Oliveira, Rueger, Heine
• Much faster periodic DFTB(+D) optimizations, latest DFTB.org parameters freely available
• eReaxFF including explicit electrons: based on Islam, Verstraelen & van Duin
• Controllable mass-scaling for force bias Monte Carlo ReaxFF: Bal & Neyts
• Improved VLE, LLE, IDAC, kOW with reparameterized COSMO-SAC: Chen & Lin

GUI & Builders-

• Quantum ESPRESSO: GUI interface & binaries
• MOF builder and UFF4MOFsII: Coupry, Addicoat, Heine
• Much faster visualization of large and periodic systems
• Set up and visualize 'molecule gun' calculations with ReaxFF

For a more comprehensive list and details see: www.scm.com/support/release-notes