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ADF modeling suite - Release Notes


ADF 2014.01

  • New functionality:

    • Many-body dispersion (MBD) functionals by Tkatchenko et al. in ADF

    • Intensity selected excitation energies

    • Non-collinear spin-orbit coupling in BAND

    • DFTB parameters: DFTB.org sets and QUASINANO (electronic parameters for 87 elements)

    • TDDFTB and DFTB-NEGF (enabling excitation and transport calculations of almost all systems!)

    • ReaxFF: new force fields, optimizer for ReaxFF parameters, Grand-Canonical Monte Carlo

    • COSMO-SAC 2013-ADF parameters

    • UFF4MOF parameters for metal-organic frameworks

    • Conformer search (RDKit), support for multiple structures (SDF) and Boltzmann-averaged spectra

    • New visualization tools, improved scripting capabilities

  • Improved performance:

    • More robust gradients in ADF and BAND

    • Improved SCF algorithm in ADF, better parallelized and using less memory (Scalable SCF)

    • BAND much faster, especially for larger unit cells, and using less I/O

    • Adaptable numerical quality and basis set per region in ADF and BAND

    • Speed ups in DFTB

    • Discontinuities removed in original ReaxFF forces (torsion, conjugation)

    • GPGPU acceleration of selected bottlenecks (Linux only)

    • ADFoutput is displayed faster and has a search option

    • The performance and robustness in ADF and BAND is improved by using new defaults: Becke grid and Zlm fit

    • Additionally, a regular k-space grid is now default in BAND

ADF 2013.01

  • ADF

    • Functionality

      • range-separated xc functionals

      • DIM/QM: discrete interaction model/quantum mechanics

      • full XC kernel in excitation energy calculations

      • excitations as orbital energy differences (DFT-TS)

      • approximate spin-orbit coupled excitation energies open shell molecule

      • TDA in subsystem TDDFT with hybrid functionals

      • transport properties: green: wide-band-limit

      • charge transfer integrals with FDE

    • Analysis

      • interface to the NBO 6.0 package of Prof. Weinhold

      • NCI: non-covalent interactions index

      • SEDD: single exponential decay detector

    • Accuracy

      • Becke grid for numerical integration

      • density fitting with radial spline functions and Zlm's

    • Speed

      • distance cut-offs in calculating Hartree-Fock exchange integrals

      • scalable SCF

  • BAND

    • effective mass (electron/hole transport)

    • GLLB-SC model potential with derivative discontinuity for band gap prediction

    • Fermi surface

    • optional Becke grid for numerical integration

    • finite nucleus option

    • density at nucleus

    • various performance improvements

  • DFTB

    • Car-Parrinello (experimental feature)

    • Conjugate gradients geometry optimization

    • Visualization of DFTB orbitals (only for “demo” parameters)

    • Partial density of states, PDOS

    • D3-BJ van der Waals dispersion correction added

    • (Parallel) performance improvements

    • 3OB parameters for DFTB3 method included

  • ReaxFF

    • ReaxFF can now treat an unlimited number of atoms

    • parallel scaling is greatly improved using spatial distribution

    • automatic calculation scale-up by repeating unit cell in a, b, and/or c direction

    • force-bias Monte-Carlo implemented for accelerated dynamics

    • force field-dependent Reaxff-lg dispersion correction

  • GUI

    • General:

      • speed improvements when handling big systems

      • improved mouse handling for zooming and translation

      • bonds crossing cell boundaries for periodic systems

    • Jobs:

      • logfile, warnings and errors in the ADFjobs window

      • display all jobs, or just the jobs in the selected directory

      • archive jobs (saves a lot of disk space)

      • cleanup jobs (remove files no longer needed)

      • synchronize jobs between machines

    • Input:

      • support of most of the new features of all the computational engines

      • crystal database added with many crystals, zeolite frameworks and MOPAC solids

      • new rotate options, and control of center of mass or geometric center

    • Results:

      • ADFview: improvements in the calculation of fields

      • ADFview: density and spin density shortcuts

      • ADFview: new properties (NCI, SEDD, properties at nuclei for BAND)

      • ADFspectra: view of normal modes inside the ADFspectra window

      • ADFdos: (P)DOS for DFTB calculations

      • KFBrowser; show condensed results, optionally make simple (pie/line/bar) graphs

      • KFBrowser; new export (via copy / paste) to tab separated resulst (easy to import in for example in Excel)

  • Scripting

    • adfreport: export ReaxFF trajectories as PDB, xmol or gro format

    • adfreport: improved support for .rxkf, .rkf and .runkf files

    • adfprepare: improved support for non-ADF jobs (like ReaxFF, UFF, BAND, etc)

  • COSMO-RS

    • simplified input for calculation of properties of multiple pure compounds

    • use 1 template in ADF-GUI for COSMO-RS compound

    • menu item in COSMO-RS GUI to download the COSMO-RS database ADFCRS-2010

    • template in COSMO-RS GUI for Octanol-Water partition coefficient calculation

  • UFF

    • The bonds drawn in the GUI are now accepted as input, making UFF a more robust pre-optimizer

    • All UFF parameters and atom types can now be edited, making it possible to tune UFF or extent the set of atom types

    • UFF manual

  • FlexMD

    • PyMD renamed to FlexMD

    • FlexMD manuals have been extended

ADF 2012.01

  • ADF:

    • Functionality

      • transport properties: non-self-consistent Green's function calculation

      • zero-field splitting (ZFS) ground state due to spin-orbit coupling

      • ESR g-tensor and A-tensor: perturbative spin-orbit coupling

      • paramagnetic NMR chemical shifts

      • state selective optimization excitation energies

      • VSCRF (vertical excitation self-consistent reaction field)

      • SCRF and a protein environment

      • XC functionals: revTPSS, HTBS, Grimme-D3-BJ, dDsC

    • Analysis

      • metaGGA and metahybrid energy decomposition analysis

      • improved energy analysis hybrids

      • AIM critical points and bond paths

      • NBO analysis unrestricted

    • Accuracy

      • SCF convergence method LISTi

      • improved optimizer for minima and Transition States

  • BAND:

    • Optimizations: lattice vectors, spin-orbit coupling

    • Calculation of phonon dispersion curves and related thermodynamic properties

    • Critical points for the QT-AIM topological analysis

    • Interpolation of the band structure for smooth plots

    • Fully analytical NMR shielding tensor

    • Static homogeneous electric field

    • XC functionals: Grimme-D3-BJ, GGA+U, HTBS, revTPSS, and TB-mBJ

    • Speed-ups

  • DFTB:

    • Major update

    • Method

      • Self-consistent charge (SCC) and third-order (DFTB3) self-consistent charge

      • Dispersion correction

    • Functionality

      • Evaluation of periodic and non-periodic systems

      • Optimization of lattice parameters

      • Molecular dynamics with Velocity Verlet; Berendsen and Scaling thermostats

      • Phonons evaluation

      • Speed-ups and reduced memory consumption

      • Code parallelization

    • Analysis

      • Density of States, band structure

  • ReaxFF:

    • Non-reactive iterations

    • Threshold for counting hydrogen bonds

  • GUI:

    • All input modules are merged into one single, integrated GUI

    • DFTB, UFF, and MOPAC pre-optimization

    • User interface redesign

    • Search options: panels, documentation, and database of molecules

    • Phonon spectra, vectorfields, tensor visualization

    • KF browser added

    • speed-up and other improvements

  • COSMO-RS:

    • COSMO-SAC implementation

    • Ternary mixture, Composition Line, Flash points

    • MOPAC PM6 COSMO files

  • FlexMD:

    • New module FlexMD, python interface

    • MD simulations in the canonical and the micro-canonical ensemble

    • Multi-scale MD simulations

    • Biased MD simulations

  • Documentation:

    • Merging manuals

    • Merging tutorials

ADF 2010.02

  • ReaxFF:

    • ReaxFF is a new program for modeling chemical reactions.

  • MOPAC:

    • The standard MOPAC2009 binaries are included in the distribution.

  • BAND:

    • Bug fixes.

ADF 2010.01

  • ADF:

    • Excited state (geometry) optimizations.

    • Vibrationally resolved electronic spectra.

    • (Resonance) vibrational Raman optical activity (VROA).

    • 3D Reference Interaction Site Model (3D-RISM).

    • Calculation of charge transfer integrals made easy (transport properties).

    • Transition State Reaction Coordinate (TSRC).

    • Grimme's DFT-D3 Functionals.

    • GADIIS to solve problematic cases for SCF convergence.

    • GMCD C terms related to spatially degenerate states.

    • Hybrids for CD spectra.

    • Select range of excitation energies.

    • Subsystem TDDFT: coupled FDE for excitation energies.

    • Polarizability in combination with spin-orbit coupling.

    • NBO analysis: EFG and NMR.

    • Gradients and frequencies ZORA improved.

    • Numerical stability (meta-)hybrids and Hartree-Fock improved.

    • Possibility to use a different fit set or add extra diffuse fit functions.

    • COSMO cavity construction numerically made more stable.

    • Shared arrays on shared memory systems in case of parallel calculations.

  • ADF-GUI:

    • Speed.

    • Bond Style.

    • Menu commands improved.

    • Copy-Paste between GUI modules.

    • Paste XYZ or SMILES in molecule editor.

    • PMultiple curves in graphs.

    • Support for most (new) ADF features.

  • BAND:

    • COSMO solvation model.

    • NMR.

    • Grimme's DFT-D3 Functionals.

    • Fit method.

    • Direct option.

    • Flexible fit specification.

  • BAND-GUI:

    • Menu commands improved.

    • Copy-Paste between GUI modules.

    • Paste XYZ in molecule editor.

    • Support for most (new) BAND features.

  • COSMO-RS:

    • SCOSMO-RS Database ADFCRS-2010.

    • Fast approximation introduced for COSMO-RS calculations.

    • Accuracy ADF COSMO result files improved.

    • GUI improved to handle many compounds.

ADF 2009

  • ADF:

    • Gradients and numerical frequencies with hybrids.

    • Excitation energies and NMR with hybrids.

    • Meta-GGA's and meta-hybrids during SCF and optimizations.

    • Exact exchange optimized effective potential method (OEP).

    • Hybrids with user-defined percentage of HF exchange.

    • Dispersion-corrected functionals for heavier elements.

    • Other updates XC functionals.

    • Resonance Raman using excited-states finite lifetime.

    • Magnetic circular dichroism (MCD), A, B, and C terms.

    • Verdet constant and Faraday B term.

    • Mössbauer spectroscopy.

    • Perturbative inclusion spin-orbit coupling in excitation energies.

    • COSMO in Time-Dependent DFT.

    • Nuclear resonance vibrational spectroscopy (NRVS).

    • Self-consistent reaction field (SCRF).

    • FDE energy calculation.

    • Finite size nuclear charge distribution.

    • Natural orbitals for chemical valence (ETS-NOCV).

    • Energy-DIIS and ARH.

    • Mobile block Hessian (MBH).

    • Multi-level Quild improvements including GUI support.

    • Spin-flip method for broken symmetry.

    • Block constraints.

  • ADF-GUI:

    • Partial DOS and NRVS.

    • Improvements solvents, proteins, symmetrization.

    • Support multi-level calculations.

    • Run DFTB, MM, MOPAC, OpenBabel.

    • Job queueing on desktop machine.

  • BAND:

    • Fast Bader AIM charges.

    • RevTPSS and dispersion-corrected functionals.

    • Electric field gradient (EFG) for solids.

  • BAND-GUI:

    • Solid/surface builder with support for all space groups.

    • Import of .cif files.

    • ELF, STM images, other properties on any grid.

    • Improved support unrestricted calculations.

    • Visualization of Brillouin Zone.

ADF 2008

  • ADF and ADF-GUI:

    • Ultrafast Bader AIM atomic property calculations.

    • Dispersion-corrected XC functionals by Grimme implemented.

    • Density functional tight binding (DFTB) module.

    • DFTB in ADF and (external) MOPAC used for pre-optimization.

    • Life time effects in polarizabilities, magnetizability.

    • Various speed-ups and parallel scaling improvements.

    • Franck-Condon factors calculations is available using new fcf module.

    • The improved geometry optimizer now default.

    • Multiple jobs and their results can be easily managed and visualized now with ADFprep and ADFreport, both available via the command line and ADF-GUI.

    • ADF-GUI: only the non-default options will now appear in the input file; faster zooming and navigation; more visualization enhancements; interface for writing GAUSSIAN CUBE files.

  • BAND and BAND-GUI:

    • Transition state search, constraints in geometry optimization.

    • Numerical determination of frequencies.

    • ESR A-tensor and g-tensor.

    • Meta-GGA functionals and PBEsol during SCF and analytical gradients.

    • Histogram-like DOS, BANDdos module for visualization of DOS.

  • COSMO-RS and COSMO-RS GUI:

    • QM prediction of chemical engineering thermodynamics.

    • activity coefficients, solubilities, partition coefficients, excess energies, boiling points, vapor-liquid diagrams.

  • Supported platforms, technical:

    • Initially, ADF2008 will be available for PC Linux (RH9 or later), Windows (Vista, XP, 2000), Mac OS X (Intel), and PC Linux 64 (x86-64). Other platforms will be added as soon as they have been properly tested.

ADF 2007

  • ADF improvements:

    • Improved Optimization in delocalized coordinates.

    • Frequency scan for analytic frequencies.

    • Fast Raman intensities for selected modes.

    • Transition state search: partial Hessian and improved NEB.

    • Spin-orbit gradients.

    • Vibrational Circular Dichroism (VCD) spectra.

    • Environment modeling - Frozen Density Embedding (FDE).

    • Environment modeling - QUILD.

    • New SCF convergence option for problematic cases.

    • MO6 xc energy functionals.

  • BAND improvements:

    • Geometry optimization for periodic structures.

    • Time-dependent DFT extensions (metals, spin-orbit effects, Vignale-Kohn functional).

    • Linear scaling and other speed-ups.

    • New TZP basis, improvements for lanthanide basis sets.

  • ADF-GUI improvements:

    • New ADFjobs module for remote job control.

    • Additional output visualization options.

    • Usability and design improvements.

  • BAND-GUI improvements:

    • Surface and crystal builder.

  • Supported platforms, technical:

    • Parallel Windows version for multi-CPU or multi-core machines.

    • HP-MPI included in ADF distribution for various cluster configurations.

ADF 2006

  • First release of BAND-GUI to build BAND input and visualize band structures and orbitals.

  • ADF-GUI improvements:

    • Fragment support.

    • Easy building of inorganic compounds.

    • QM/MM calculations on proteins.

    • Visualization of spin-orbit results.

    • Tutorials for all these options.

  • Analytic second derivatives for fast and robust frequency calculations at the GGA level.

  • Hybrid functionals (e.g. B3LYP) supported during SCF.

  • Some other new features in ADF:

    • Spin-orbit coupled TDDFT.

    • Frozen-density embedding.

    • Resonance Raman.

    • Semi-empirical dispersion correction.

ADF 2005

  • Significant improvements in ADF graphical user interface, more powerful visualization and input builder.

  • Delocalized coordinates and Nudged Elastic Band methods for geometry optimization and transition state search.

  • Faster gradients for large molecules and faster analytic second derivatives (for VWN functional).

  • Open-shell TDDFT, including spin-flip excitations.

  • More accurate numerical frequency calculations.

ADF 2004

  • New modules for the ADF graphical user interface, now more user-friendly than ever.

  • Various improvements for geometry optimizations and (analytic) Hessian calculations.

  • Availability of hybrid xc energy functionals, such as B3LYP.

  • Much new functionality: chiral optical properties, NBO interface, many speed-ups, …

  • Native Windows version, easy to install and use.

  • Approximately factor two speed-up for PIV, Xeon, and similar machines.

Older releases

For more details please visit SCM web page.

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