ADF

• Model Hamiltonians
  • Interface to LibXC: a library of exchange and correlation functionals
    Thanks to the new interface to the LibXC library, many new XC functionals are available in ADF, including: MVS, N12, CAM-B3LYP, WB97X-V (see the LibXC website for the complete list). In ADF most LibXC functionals can be used in combination with geometry optimization, TS, IRC, LT, numerical frequencies, and excitation energies (ALDA or ALDAX kernel used). For a few GGA LibXC functionals analytical frequencies can be calculated, and one can use the full kernel in the calculation of excitation energies. For the LibXC range separated functionals, like CAM-B3LYP, the kernel is approximated, with a possible double counting of exchange. For the range separated functionals WB97, WB97X, and WB97X-V one can use the full kernel in the calculation of excitation energies.
  • Range separated hybrids with error function
    Thanks to the new Hartree-Fock RI scheme, range separated hybrids functionals that use the error function as switching function are now available (in previous version only range separation with the Yukawa switching function was possible, e.g. CAMY-B3YLP). Among the newly available functionals are: CAM-B3LYP, wB97, WB97X-V and LRC_wPBE.
  • SM12: solvation model 12
    Continuum solvation based on the Minnesota’s Solvation Model 12 (SM12), JCTC 9 (2013) 609 . Implemented in ADF, for single point calculations, by Craig Peeples in the group of Georg Schreckenbach, paper in preparation.
  • COSMO solvation model: defaults
    Default COSMO surface changed from Esurf to Delley. The new defaults lead to more reliable geometry optimizations and harmonic frequencies calculations when using the COSMO solvation model.
  • FDE with external orthogonality
    (Expert option) Implementation of external orthogonality into the FDE framework in ADF by Dhabih Chulhai and Lasse Jensen, JCTC 11 (2015), 3080.
  • CDFT: constrained density functional theory
    (Expert option). Charge constraints are supported. Implemented in ADF by Michele Pavanello and Pablo Ramos (paper submitted), based on the method described by Wu and Van Voorhis, PRA 72 (2005) 024502.
• Spectroscopy
  • excitation energies
    • singlet-triplet and spin-orbit coupled kernel range-separated functionals
      For the range separated functionals singlet-triplet and spin-orbit coupled excitations can be calculated.
    • CV(n)-DFT: constricted variational DFT
      The constricted nth order variational density functional method (CV(n)-DFT) is a method in which the occupied excited state orbitals are allowed to relax in response to the change of both the Coulomb and exchange-correlation potential in going from the ground state to the excited state. Implemented in ADF for singlet-singlet excitations by Mykhaylo Krykunov and Tom Ziegler, CP 391 (2011) 11 , JCTC 9 (2013) 2761.
    • Quadrupole oscillator strengths
      For the short wavelengths used in hard X-ray spectroscopy, the dipole approximation may not be adequate. In particular, for metal K-edge X-ray absorption spectroscopy (XAS), it becomes necessary to include quadrupole intensities. Implemented in ADF by Andrew Atkins in the group of Christoph Jacob, based on JCP 137 (2012), 204106.
    • NTO: natural transition orbitals
      Natural transition orbitals, JCP 118 (2003) 4775 , are the closest you can get to visualizing an excitation as a one-electron excitation from one orbital to another.
  • Fast approximate TDDFT
    • TD-DFT+TB
      In TD-DFT+TB excitation energies are calculated using DFT molecular orbitals and TD-DFTB coupling matrices. This method will speed up the calculation drastically in comparison to the standard time needed for TDDFT calculations of excitation energies. This method is best suited if a (meta-)GGA or LDA is used in the SCF. Implemented in ADF by Robert Rüger in the group of Thomas Heine (http://arxiv.org/abs/1603.02571).
    • sTDA, sTDDFT
      The simplified Tamm-Dancoff approach (sTDA), JCP 138 (2013) 244104 , and simplified time-dependent DFT approach (sTDDFT), CTC 1040-1041 (2014) 45 , by Grimme et al. are implemented in ADF. These methods are best suited if a (meta-)hybrid or a range-separated-hybrid is used in the SCF. These methods will speed up the calculation drastically in comparison to the standard time needed for TDA or TDDFT calculations of excitation energies for hybrids.
  • XES: X-Ray emission spectra
    The calculation of XES in ADF uses orbital energy differences between occupied orbitals to model the X-ray emission energies. Even though it is the simplest possible approximation for the calculation of XES spectra, it has been shown to work well for V2C-XES (valence-to-core X-ray emission spectroscopy) spectra of transition metal complexes. Implemented in ADF by Andrew Atkins et al. in the group of Christoph Jacob, PCCP 15 (2013) 8095 .
  • DIM/QM SEROA: surface-enhanced Raman optical activity
    Implementation of SEROA in the DIM/QM framework in ADF by Dhabih Chulhai and Lasse Jensen, JPCA 118 (2014), 9069.
• Transport properties
  • Charge transfer integrals with FDE: charge separation and arbitrary spin configuration
    Extension of the possibilities of calculating charge transfer integrals with FDE. Implemented in ADF by Michele Pavanello and Pablo Ramos and others, JCP 140 (2014) 164103 , JPCB 119 (2015) 7541 , paper submitted.
• Analysis
  • adf2damqt: DAMQT interface
    Interface (adf2damqt) to the 3rd party DAMQT 2.0 package (analysis of electron density in molecules),Computer Physics Communications 192 (2015) 289.
  • FOD: fractional orbital density
    Analysis method for static electron correlation by Grimme and Hansen, Angewandte Chemie IE 54 (2015) 12308 . Fractional occupation number weighted electron density (FOD) can be plotted with ADFview.
• Structure and Reactivity
  • Molecular dynamics (MD) and NEB transition states search via ASE (see GUI release notes)
• Accuracy and performance
  • New Hartree-Fock RI scheme (for Hybrid functionals)
    The new RI scheme is not used by default (except when using LibXC range separated hybrids), but it offers certain advantages over the default scheme. It uses a large fit set, including H and I fit functions and it is presumably more stable and accurate than the default scheme (especially for f-block elements or gradients calculations).
  • New SCF module
    Especially for large calculations, this new SCF method scales much better in parallel compared to the original SCF and it also reduces the disk I/O during the SCF.

BAND

• Model Hamiltonians
  • interface to LibXC: a library of exchange and correlation functionals
    Thanks to the new interface to the LibXC library, many new XC functionals are available in Band, including: MVS and N12 (see http://www.tddft.org/programs/Libxc for the complete list).
  • Short Range-Separated Hybrids for periodic systems
    Short range-separated hybrid functionals are useful for band gap predictions and provide good description of the ground-state properties of a wide range of materials. Thanks to a new Hartree-Fock RI scheme, short range-separated hybrid functionals are available in Band for 0D, 1D, 2D and 3D periodic systems (only for single point calculation. Not compatible with spin-orbit coupling). Available functionals include HSE03, HSE06, HJS-B97X, HJS-PBE and HJS-PBESOL. For the HSE functionals it’s also possible to tune the switching parameter omega.
  • Hybrids for non-periodic systems
    All hybrids functionals available in the LibXC library can be used in molecular (0D) Band calculations (only for single point calculations. Not compatible with spin-orbit coupling).
  • COSMO solvation model: various improvements
    Changed the default COSMO surface from Esurf to Delley. The new defaults lead to more reliable geometry optimizations when using the COSMO solvation model. Furthermore, a bug affecting the numerical stability of the COSMO procedure has been fixed.
  • Tweaking Occupation numbers:
    • User-defined Spinpolarization
      This option allows for a user-defined excess of a particular electron spin.
    • Defining Electron Holes
      This option enforces the depopulation of an occupied band. The energy difference with respect to the ground state is an approximation to the electron excitation energy.
• TDDFT
  • New parameter-free Polarization Kernel
    New parameter-free Polarization Kernel for accurate description of optical absorption spectra of insulators, semiconductors, and metals (only bulk systems) by A. Berger (http://dx.doi.org/10.1103/PhysRevLett.115.137402).
• Analysis
  • Periodic Energy Decomposition Analysis (PEDA)
    This analysis methods allows for the decomposition of the interaction energy between fragments of a system into the well-defined energy terms for the Pauli repulsion, the electrostatic interaction and the orbital relaxation. These can be used to describe the chemical nature of the interaction for this particular combination of fragments. (M. Raupach and R. Tonner http://dx.doi.org/10.1063/1.4919943).
  • PEDA Combined with Natural Orbitals for Chemical Valency (PEDA-NOCV)
    This analysis method allows for the decomposition of the orbital relaxation term into several parts based on NOCV pairs. Additional visualization of the respective NOCV deformation densities offers the association with e.g. sigma- or pi-like bond formation (M. Raupach, T. Ziegler and R. Tonner).
• Structure and Reactivity
  • Analytical Lattice Gradients
    (expert option, feedback is welcome) Initial implementation for analytical lattice gradients to speed up lattice optimizations. For 1D periodic systems (such as nanotubes) a speedup of 2 is achievable. For highly symmetric bulk systems, the lattice optimization is typically slower, compared to using numerical lattice gradients (symmetry is not yet employed).

COSMO-RS

• Scripting with COSMO-RS Tools for command line scripts have been added or improved:
  • ADFprep: construct an ADF COSMO results file
  • CRSprep: generate (multiple) COSMO-RS jobs
  • ADFreport: generate report
  • KF utilities for COSMO-RS
  • Scripting Examples
• Vapor pressures calculation consistent with the COSMO-SAC 2013-ADF method
  In previous ADF releases a different method was used for calculating vapor pressures in case of the COSMO-SAC 2013-ADF method. In ADF 2016 this is consistent with the COSMO-SAC 2013-ADF method as described in Ref. Ind. Eng. Chem. Res. 53, 8265 (2014).
• The COSMO-RS Ionic Liquid Database ADFCRS-IL-2014
  This ionic liquid database contains 80 cations and 56 anions. The low vapor pressure and high conductivity of the ionic liquids combined with highly tunable properties, have resulted in highly diverse applications across many different fields in chemistry, materials science (battery electrolytes), chemical engineering (gas sorption and purification), and many more. SCM gratefully acknowledges Prof. Zhigang Lei’s research group (State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, China) for providing the ionic liquid database as well as the corresponding tutorial. There is also a COSMO-RS GUI tutorial on ionic liquids.

DFTB

• New DFTB parameter sets:
  • QUASINANO2015
    The QUASINANO2015 parameter set provides a consistent set of atomic pair parameters for all elements up to Ca including energies and nuclear forces (http://pubs.acs.org/doi/10.1021/acs.jctc.5b00702).
  • 3ob-3-1 from DFTB.org (Br, C, Ca, Cl, F, H, I, K, Mg, N, Na, O, P, S, Zn)
    This parameter set includes a wide set of state-of-the-art DFTB parameters for accurate calculations of organic and biochemical systems.
• Analytical excited state gradients for TD-DFTB
  This feature allows for very fast calculations of excited state geometries and vibrational frequencies. These can be used for the calculation of Franck-Condon factors and the prediction of vibrational fine structure in electronic absorption and emission spectra.
• Vibrationally resolved UV/Vis spectroscopy
  The corresponding spectroscopic properties can now also be calculated within DFTB but at a much higher efficiency compared to the variant available in ADF.
• Improved SCC convergence with the DIIS method
  A more stable and efficient iterative solution for the self-consistent atomic charges within DFTB.
• H-X damping
  This method, used in DFTB3 to improve the description of covalent chemical bonds involving hydrogen atoms, is now available for all other DFTB SCC variants.

ReaxFF

• Chemtrayzer: Chemical Trajectory Analyzer
  Automated discovery of reaction pathways, rate constants, and reaction networks using Chemtrayzer (M. Döntgen et al.)
• New force fields
  See the manual for the list of available force fields.
• ACKS2
  Support for the ACKS2 charge equilibration method (given a suitable force-field)
• Performance improvements for very narrow and long unit cells.

GUI

• Molecular Dynamics and Nudged Elastic Band (TS) for ADF, BAND, DFTB and ReaxFF via ASE
  Thanks to the ASE (Atomic Simulation Environment) interfaces to the ADF modeling suite programs, Molecular Dynamics (MD) and Nudged Elastic Band (NEB) via ASE are now available through the GUI. Note: at the moment it is not possible to visualize the MD and NEB results for periodic systems with the GUI.
• Minimum Energy Crossing Point (MECP)
  MECP can be calculated with ADF: see the model menu in ADFinput module. SCM gratefully acknowledges Professor Jeremy Harvey for the initial MECP code.
• Assorted GUI features:
  • Improved integration with documentation (i-button): from any GUI feature-panel it is possible to jump to the corresponding documentation page via the i-button in the top-right corner of the panel.
  • Multiple molecules in one calculation
  • Multiple calculations: automatically passing results to the next calculation
  • ADFview:
    • Use table to select orbitals instead of menus (much easier to use for big molecules and more informative)
    • Export field values in a plane / surface to file
    • New fields like FOD NFOD, NTOs, NOCV charge displacement function (nocv profile), steric field, …
  • ADFspectra:
    • Multiple spectra in one graph, and table with details replacing the balloons
  • ADFinput feature support:
    • ADF: Fukui Functions, DIM/QM, sTDA and sTDDFT excitations, TDA excitation, NEB, electronic temperature, scalable SCF, set FRAGOCCUPATIONS automatically, NTOs, SM12 solvation model, MECP (minimum energy crossing point), XAS/XES excitations
    • BAND: electronhole, Fragment analysis (PEDA), add confinement
    • ReaxFF: ERegime and VRegime, Molecules panel filtering
    • DFTB: TDDFTB excitations, excited state gradients, FCF spectra, purification
  • ADFlevels:
    • “significant interaction” lines
  • ADFmovie:
    • ReaxFF Chemtrayzer suppport and extended tools for trajectory analysis

Scripting

• ASE interfaced with the ADF modeling suite programs
  The Atomic Simulation Environment (ASE) tool collection suite was designed as a flexible, easy-to-use, and customizable approach for the manipulation of quantum chemical models as well as for setting up and running the calculations required and for the analysis of the final results. D. Coupry and T. Soini at SCM have built ASE calculators for the main codes in the ADF Modeling Suite, thus opening up several of the methods in ASE.
• PLAMS: Python Library for Automating Molecular Simulation
  The PLAMS Python library, developed at SCM by Michał Handzlik, aims at facilitating scripting and work-flow automation in molecular modeling. PLAMS takes care of input preparation, job execution, file management and output processing and comes with interfaces to ADF, BAND and DFTB. SCM is making PLAMS available to the community as open-source (LGPL), contact SCM for details. Together with the related pyADF project led by Prof. Christoph Jacob, PLAMS is one of the components in the ongoing open-source project Computational Chemistry made Easy , led by Prof. Lucas Visscher, in which SCM also participates (contact Prof. Visscher or SCM for more information).
• FlexMD (Flexible multi-scale Molecular Dynamics simulation): new features
  FlexMD is a python library developed by Rosa Bulo’s group at Utrecht University for molecular dynamics, specialized in multi-scale simulations. It is currently an expert option that requires scripting experience. The 2016 release includes a tabulated PBE-based force field for water suitable for QM/MM simulations. The center of the QM region can now also be defined more flexibly, e.g. as the position of a hydronium or hydroxide ion, important for simulating proton transfer processes.
• adfprep and adfreport : New features for the command line tools adfprep (job preparation) and adfreport (results extraction):
  • Support for ADF, BAND, ReaxFF, DFTB, UFF, Mopac
  • Fragment support
  • Geometry changes, modify atom types, add groups
  • Support for SDF files

ADF in the cloud, GUI via browser

• SCM is offering ADF usage in the cloud, with its partner Crunchyard. Contact SCM or Crunchyard to try out ADF cloud usage for free. In a pilot project, SCM started experimenting with offering its GUI via a web browser. Dr. J.M. Dieterich (now at Princeton) contributed to both projects while at SCM.

Credits EU FP7 projects

The research leading to these results has received funding from the European Union’s Seventh Framework Programme:

• (FP7-PEOPLE-2012-ITN) under project PROPAGATE on dynamics methods, GA 316897,http://theine.user.jacobs-university.de/research-projects/propagate/
• MoWSeS on two-dimensional materials, GA 317451, http://mowses.epfl.ch
• Marie Curie IAPP QUASINANO (GA 251149) DFTB development, https://www.scm.com/collaborations/eu-projects/
• FORTISSIMO (GA 609029), cloud computing & virtualisation,

More info on current projects: https://www.scm.com/collaborations/eu-projects/. We encourage interested EU parners to contact us to explore new EU collaboration options.

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