Release Notes
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.
