# 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.