ADF modeling suite - Release Notes
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
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
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
interface to the NBO 6.0 package of Prof. Weinhold
NCI: non-covalent interactions index
SEDD: single exponential decay detector
Becke grid for numerical integration
density fitting with radial spline functions and Zlm's
distance cut-offs in calculating Hartree-Fock exchange integrals
effective mass (electron/hole transport)
GLLB-SC model potential with derivative discontinuity for band gap prediction
optional Becke grid for numerical integration
finite nucleus option
density at nucleus
various performance improvements
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 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
speed improvements when handling big systems
improved mouse handling for zooming and translation
bonds crossing cell boundaries for periodic systems
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
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
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)
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)
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
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
PyMD renamed to FlexMD
FlexMD manuals have been extended
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
metaGGA and metahybrid energy decomposition analysis
improved energy analysis hybrids
AIM critical points and bond paths
NBO analysis unrestricted
SCF convergence method LISTi
improved optimizer for minima and Transition States
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
Self-consistent charge (SCC) and third-order (DFTB3) self-consistent charge
Evaluation of periodic and non-periodic systems
Optimization of lattice parameters
Molecular dynamics with Velocity Verlet; Berendsen and Scaling thermostats
Speed-ups and reduced memory consumption
Density of States, band structure
Threshold for counting hydrogen bonds
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
Ternary mixture, Composition Line, Flash points
MOPAC PM6 COSMO files
New module FlexMD, python interface
MD simulations in the canonical and the micro-canonical ensemble
Multi-scale MD simulations
Biased MD simulations
ReaxFF is a new program for modeling chemical reactions.
The standard MOPAC2009 binaries are included in the distribution.
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.
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.
COSMO solvation model.
Grimme's DFT-D3 Functionals.
Flexible fit specification.
Menu commands improved.
Copy-Paste between GUI modules.
Paste XYZ in molecule editor.
Support for most (new) BAND features.
SCOSMO-RS Database ADFCRS-2010.
Fast approximation introduced for COSMO-RS calculations.
Accuracy ADF COSMO result files improved.
GUI improved to handle many compounds.
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.
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.
Partial DOS and NRVS.
Improvements solvents, proteins, symmetrization.
Support multi-level calculations.
Run DFTB, MM, MOPAC, OpenBabel.
Job queueing on desktop machine.
Fast Bader AIM charges.
RevTPSS and dispersion-corrected functionals.
Electric field gradient (EFG) for solids.
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 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.
Improved Optimization in delocalized coordinates.
Frequency scan for analytic frequencies.
Fast Raman intensities for selected modes.
Transition state search: partial Hessian and improved NEB.
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.
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.
New ADFjobs module for remote job control.
Additional output visualization options.
Usability and design 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.
First release of BAND-GUI to build BAND input and visualize band structures and orbitals.
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.
Semi-empirical dispersion correction.
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.
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.
For more details please visit SCM web page.