The SCM team is happy to announce the 2017 release of the ADF Modeling Suite, with many new features and improvements. Materials scientist will be excited by various improvements in the graphical interface (GUI), new features and performance. Chemists will enjoy new techniques for spectroscopic properties.

• Much faster drawing of big and periodic systems
  Easily visualize and handle thousands of atoms
• More detailed insight in electronic structure of periodic systems:
  Band structures with special points, projected DOS and colored (fat) bands
• Graphical interface for Quantum ESPRESSO
  Set up, run and visualize plane wave calculations. Automatically install the parallel binaries and pseudopotentials for Linux, MacOS and Windows.
• Set up NEGF (spin) transport calculations and visualize results
  Study microelectronics and single-molecule transport. Based on the work from the Thijssen group (TU Delft) and Heine group (Leipzig). Full support for setting up NEGF transport calculations with BAND  and DFTB and visualizing results.
• Build metallo-organic frameworks and covalent organic frameworks
  Optimize various MOFs and COFs and screen their properties, such as pore size and gas adsorption energies. Based on Addicoat, Coupry and T. Heine, AuToGraFS: Automatic Topological Generator for Framework Structures, J. Phys. Chem. A, 118, 9607–9614 (2014), Including new UFF parameters for MOFs (UFF4MOFsII): J. Chem. Theory Comput. 12, 5125 (2016).
• Set up a molecule gun for ReaxFF
  Introduce molecules or atoms with averaged energies at defined intervals. Interesting applications: atomic layer deposition, catalysis, polymerization.
• Visualize UV/Vis spectra with molar absorption coefficient
• VCDtools: analysis of vibrational circular dichroism spectra
  More robust assignment for absolute configuration from analysis of the electron and magnetic transition dipole moment and from the generalized coupled oscillator model (Nicu and coworkers): see VCD tutorial.
• Radial distribution functions for ReaxFF trajectories
• Compare multiple spectra from different calculations and/or experiments

• Ligand Field DFT (LFDFT)
  Based on the work of Ramanantoanina, Daul, Cimpoesu and Urland, enabling reliable calculation and description of d → d and f → d transitions, e.g. in lanthanide doped phosphors for solid state LEDs
• Many new Non-Linear Optical (NLO) properties
  Damped (complex) first and second hyperpolarizabilities enable interesting NLO properties such as SHG, THG, TPA and much more. From the work of Hu, Autschbach and Jensen through damped quadratic and cubic response.
• The Constrained DFT (CDFT) feature has been extended by Ramos and Pavanello to excited states (XCDFT) and an option to constrain both charge and spin. Note that the use of CDFT as implemented in ADF is an expert option, and is work in progress
• Certain reactivity descriptors from Conceptual DFT and/or QTAIM are now available, thanks to contributions by V. Tognetti and L. Joubert, including Fukui functions, the Koopmans dual descriptor, and aromaticity indices. See the ADF User’s Guide for a full list of descriptors
• CV(n)-DFT: constricted variational DFT for singlet-triplet excitations
  The last work from ADF founding father Tom Ziegler, carried on by his group members Krykunov, Senn, Park, and Seidu. CV-DFT does not suffer from typical TDDFT problems with charge transfer excitations
• Direct electron spin-spin term in ZFS (zero field splitting)
• TZ2P-J and QZ4P-J basis sets for ESR hyperfine and NMR spin-spin couplings
• Magnetic properties with time-dependent current DFT
  Alternative method for MCD from Berger, based on TDCDFT on the diamagnetic-current sum rule, including rotational g-tensor
• X2C and RA-X2C relativistic methods
  based on the exact 2-component transformation, yielding more accurate energies for core states
• ZORA MAPA instead of ZORA SAPA
  reduces gauge dependency – only significant for very relativistic electrons, e.g. for Mössbauer spectroscopy
• Local COSMO in combination with FDE
  From Goez in the Neugebauer group: localized COSMO only updates charges near the active density in a Frozen-Density embedding calculation, enabling implicit solvation calculations for very large systems such as entire proteins with FDE
• Simplified DRF calculations
• Perturbed localized molecular orbitals from the Autschbach group to analyze orbital contributions to linear response properties
• QUILD improvements: optimize with SpinFlip, entropy with rigid rotor approximation capped at 100cm-1

• Transport calculations with non-equilibrium Green’s function (NEGF)
  Calculate transmission through molecule junctions. The implementation allows self-consistent NEGF, gate and bias potentials, and spin transport. Work by the group of Jos Thijssen (TU Delft).
• New periodic response implementation
  More stable and much faster Time-Dependent Current Density Functional Theory (TDCDFT) implementation by Marc Raupach, First TDCDFT implementation with 2D periodic boundary conditions, which enables the calculation of the dielectric function for thin film semiconductors.
• OEP for mGGAs, from the work of the Perdew group
• external magnetic fields
• Improvements for phonons: Isotopic shift and better accuracy with two-sided numerical differentiation.

ADF & BAND:

• New, recent density functionals available via libxc 3.0
  Includes the SCAN, MVS and MN15-L metaGGA functionals showing excellent performance for both periodic and molecular systems.
• 1s frozen core basis sets added for the elements: Al, Si, P, S, Cl, and Ar
• Elements 113 (Uut), 115 (Uup), 117 (Uus), & 118 (Uuo) named Nh, Mc, Ts, & Og
• Restart with UFF, MOPAC, or DFTB Hessian
  Could help speed up transition state searches

• Improvements for periodic systems:
  • include strain tensors
  • DFTB3 available
  • strongly improved performance for D3-BJ dispersion
    thanks to Stefan Grimme and Balint Aradi
  • improved performance of lattice optimizations
  • calculation of fat bands
  • Improvements for phonons : Isotopic shift and better accuracy with two-sided numerical differentiation.
• Parameters:
  • spin-polarized calculations
  • l-dependent SCC-DFTB and TD-DFTB
  •  All DFTB.org parameter sets freely available. New parameter sets:
    • 3ob-ophyd  (improves pentavalent phosphorus species)
    • auorg: for gold-thiolate compounds
    • borg: boron systems (solids and molecules)
    • halorg: for halogens
    • magsil: for chrisotyle nanotubes
  • sets with partially present repulsive potentials allowed (e.g. halorg-0-1)
  •  initial Mulliken charges can be read from input
• Analysis:
  • isotope effects through user-defined masses
  • Mayer bond order analysis
  • interface to the NBO6 program
  • NEGF: Transmission + DOS
• Support for restarting geometry optimizations

New set of COSMO-SAC parameters (COSMO-SAC 2016-ADF), from the group of S. T. Lin, based on the work in Ind. Eng. Chem. Res. 55, 9312 (2016) and reoptimized for ADF. The new parametrization is less sensitive to the underlying DFT calculations and gives higher accuracy for vapor–liquid equilibrium, liquid–liquid equilibrium, infinite-dilution activity coefficient of binary mixtures, and octanol–water partition coefficient (Kow) calculations.

Scripting

• The python distribution shipped with ADF was upgraded to python 3.5 (powered by Enthought). Among others, new and updated modules include:
  • the iPython interpreter for easier development of python codes.
  • a number of useful packages such as numpy 1.11.3 / scipy 0.18.1, ASE 3.13.0, matplotlib and RDKit 2016.09
• New and greatly simplified versions of all calculator interfaces to ASE. Note that the interfaces are no longer compatible with those in earlier versions of the ADF Modeling Suite, but support now all calculation options accepted by ADFprep
• FlexMD is now also supported on Windows