ADF Release Notes
Table of Contents
Introduction
ADF 2012.01
Summary ADF2012.01 improvements
ADF: transport properties: non-self-consistent Green's function calculation
ADF: zero-field splitting (ZFS)
ADF: ESR g-tensor and A-tensor: perturbative spin-orbit coupling
ADF: paramagnetic NMR chemical shifts
ADF: state selective optimization excitation energies
ADF: VSCRF (vertical excitation self-consistent reaction field)
ADF: SCRF and a protein environment
ADF: hybrid, metaGGA and metahybrid energy decomposition analysis
ADF: SCF convergence method LISTi
ADF: improved geometry and Transition State optimizer
ADF and BAND: AIM critical points and bond paths
ADF and BAND: XC functionals
BAND: Optimizations: lattice vectors, spin-orbit coupling
BAND: Calculation of phonon dispersion curves and related thermodynamic properties
BAND: Interpolation of the band structure for smooth plots
BAND: Fully analytical NMR shielding tensor
BAND: Static homogeneous electric field
BAND: Speed-ups
DFTB: Self-consistent charge (SCC) and third-order (DFTB3) self-consistent charge
DFTB: Dispersion correction
DFTB: Molecular dynamics with Velocity Verlet; Berendsen and Scaling thermostats
DFTB: Evaluation of periodic and non-periodic systems
DFTB: Performance improvement
ReaxFF: Non-reactive iterations
ReaxFF: Threshold for counting hydrogen bonds
GUI: merge of ADFinput, BANDinput, and ReaxFFinput
GUI: DFTB, UFF, Mopac
GUI: User interface redesign
GUI: Search options: panels, documentation, and molecules
GUI: Phonon spectra, vectorfields, tensor visualization, AIM
GUI: KF browser added
GUI: speed-up and other improvements
PyMD: New python interface for adaptive QM/MM and metadynamics
COSMO-RS: COSMO-SAC implementation
COSMO-RS: Ternary mixture, Composition Line, Flash points
COSMO-RS: MOPAC PM6 COSMO files
COSMO-RS: Technical
Documentation
ADF 2010.02
Summary ADF2010.02 improvements
ReaxFF (including GUI)
MOPAC: included in distribution
BAND: bug fixes
ADF 2010.01
Summary ADF2010.01 improvements
ADF: Excited state (geometry) optimizations
ADF: Vibrationally resolved electronic spectra
ADF: (Resonance) vibrational Raman optical activity (VROA)
ADF: 3D Reference Interaction Site Model (3D-RISM)
ADF: Calculation of charge transfer integrals made easy (transport properties)
ADF: Transition State Reaction Coordinate (TSRC)
ADF: Grimme's DFT-D3 Functionals
ADF: ADIIS to solve problematic cases for SCF convergence
ADF: MCD C terms related to spatially degenerate states
ADF: hybrids for CD spectra
ADF: Select range of excitation energies
ADF: Subsystem TDDFT: coupled FDE for excitation energies
ADF: Polarizability in combination with spin-orbit coupling
ADF: NBO analysis: EFG and NMR
ADF: gradients and frequencies ZORA improved
ADF: Numerical stability (meta-)hybrids and Hartree-Fock improved
ADF: possibility to use a different fit set or add extra diffuse fit functions
ADF: COSMO cavity construction numerically made more stable
ADF: Shared arrays on shared memory systems in case of parallel calculations
ADF-GUI: Speed
ADF-GUI: Bond Style
ADF-GUI: Menu commands improved
ADF-GUI: Copy-Paste between GUI modules
ADF-GUI: Paste XYZ or SMILES in molecule editor
ADF-GUI: Multiple curves in graphs
ADF-GUI: Support for most (new) ADF features
BAND: COSMO solvation model
BAND: NMR
BAND: Grimme's DFT-D3 Functionals
BAND: fit method
BAND: direct option
BAND: flexible fit specification
BAND-GUI: Menu commands improved
BAND-GUI: Copy-Paste between GUI modules
BAND-GUI: Paste XYZ in molecule editor
BAND-GUI: Support for most (new) BAND features
COSMO-RS: COSMO-RS Database ADFCRS-2010
COSMO-RS: Fast approximation introduced for COSMO-RS calculations
COSMO-RS: Accuracy ADF COSMO result files improved
COSMO-RS: GUI improved to handle many compounds
ADF 2009.01
Summary ADF2009.01 improvements
ADF: gradients and numerical frequencies with hybrids
ADF: excitation energies and NMR with hybrids
ADF: meta-GGA's and meta-hybrids during SCF and optimizations
ADF: exact exchange optimized effective potential method (OEP)
ADF: hybrids with user-defined percentage of HF exchange
ADF: dispersion-corrected functionals for heavier elements
ADF: other updates XC functionals
ADF: resonance Raman using excited-states finite lifetime
ADF: magnetic circular dichroism (MCD), A, B, and C terms
ADF: Verdet constant and Faraday B term
ADF: Mössbauer spectroscopy
ADF: perturbative spin-orbit coupling in excitation energies
ADF: COSMO in Time-Dependent DFT
ADF: nuclear resonance vibrational spectroscopy (NRVS)
ADF: self-consistent reaction field (SCRF)
ADF: FDE energy calculation
ADF: finite size nuclear charge distribution
ADF: natural orbitals for chemical valence (ETS-NOCV)
ADF: energy-DIIS and ARH
ADF: mobile block Hessian (MBH)
ADF: multi-level Quild improvements including GUI support
ADF: spin-flip method for broken symmetry
ADF: block constraints
ADF-GUI: partial DOS and NRVS
ADF-GUI: improvements solvents, proteins, symmetrization
ADF-GUI: support multi-level calculations
ADF-GUI: run DFTB, MM, MOPAC, OpenBabel
ADF-GUI: job queueing on desktop machine
BAND: fast Bader AIM charges
BAND: revTPSS and dispersion-corrected functionals
BAND: electric field gradient (EFG) for solids
BAND-GUI: solid/surface builder with support for all space groups
BAND-GUI: import of .cif files
BAND-GUI: ELF, STM images, other properties on any grid
BAND-GUI: improved support unrestricted calculations
BAND-GUI: visualization of Brillouin Zone
DFTB: several parameter files included in distribution
ADF 2008.01
Summary ADF2008.01 improvements
ADF: Bader's analysis
ADF: QM/MM
ADF: lifetime effect, magnetizability
ADF: Franck-Condon Factors
ADF: MM dispersion-corrected functionals
ADF: improved optimization now default
ADF: Speed-ups
ADF: output, files
Densf
ADFprep: scripting
ADFreport: reporting results
ADF-GUI: GUIPrefs module added
ADF-GUI: adfjobs
ADF-GUI: other improvements
BAND
BAND-GUI: New BANDdos module
BAND-GUI: other improvements
COSMO-RS
DFTB
ADF 2007.01
Summary ADF2007.01 improvements
ADF-GUI: New ADFjobs module
ADF-GUI: Other Graphical User Interface (ADF-GUI) improvements
ADF: Improved Optimization in delocalized coordinates
ADF: Frequency scan, Raman
ADF: Transition State searches: partial Hessian and improved NEB
ADF: Spin-orbit gradients
ADF: Vibrational Circular Dichroism (VCD) spectra
ADF: Environment modelling - Frozen Density Embedding (FDE)
ADF: Environment modelling - QUILD
ADF: New SCF convergence option
ADF: MO6 xc functional
BAND-GUI: Various Graphical User Interface (BAND-GUI) improvements
BAND: Geometry optimization for periodic structures
BAND: Time-dependent DFT extensions
BAND: Linear scaling and speed-ups
BAND: New TZP basis, improvements for lanthanide basis sets
ADF 2006.01
Introduction
BAND Graphical User Interface (BAND-GUI)
ADF Graphical User Interface (ADF-GUI) improvements
Hartree-Fock and hybrids in the SCF
Analytic second derivatives inside ADF
Frozen-Density Embedding
Spin-Orbit coupled TDDFT
Resonance Raman
MM dispersion
Further ADF improvements and changes
Property improvements
BAND BasisDefaults key
Further BAND improvements
Maxmemoryusage removed
Automatic conversion of the binary KF files
ADF 2005.01
Introduction
ADF Graphical User Interface (ADF-GUI) improvements
Discrete Reaction Field environment model
Bond orders
Excitation energies
Faster gradients
Delocalized coordinates
Nudged Elastic Band (NEB) method for transition state search
Frequency calculations
New XC potentials
Bug fix off-diagonal part NMR shielding tensor
Basis sets
EPR: SOO contribution to the g-tensor
LDA potential in analytic second derivatives program SD
pdb2adf
Physical constants updated
ADF 2004.01
Introduction
Platforms
ADFspectra
ADFmovie
Chiral optical properties
Meta-GGA and hybrid xc energy functionals
New XC potentials
SIC potential
Improvements in grid generation
Geometry optimizations: new Hessian update and constraint options
Smoothing of gradients
Interface to NBO package
Expectation value S2
Spin-Orbit Coupling
ESR
Faster analytic second derivatives
Parallellization NMR and CPL programs
Major speed-ups for Fock matrix calculation
Time-dependent DFT code in BAND
TAPE10
DENSF
ADFview
ADFinput
Other
ADF 2003.01
ADF 2002.03
Introduction
Platforms
BAND
QM/MM and AddRemove model
Basis sets
Modified way of working with temporary directories
Bug fix Z-matrix geometry optimization
Bug fixes numerical grid generation
Other bug fixes
ADF 2002.02
Introduction
Platforms
COSMO
Densf
ADF 2002.01
Introduction
Platforms
Input generation
Property Programs
XC functionals
Linear Scaling and Parallelization
QM/MM
Basis sets
Errors Repaired
ADF 2000.02
Introduction
Platforms, Licenses
Utility Programs and Scripts
Errors Repaired
ADF 2000.01
Introduction
Runtime control, Installation
Platforms, Licenses
Documentation, Examples, Database
Functionality
Utility Programs
Performance, Precision, Technical
Representation, Results
Errors Repaired
Known, but Unsolved Errors
Miscellaneous
ADF 1999.02
Introduction
Platforms
Documentation, Examples, Database
Functionality
ADF 1999
Introduction
Runtime control, Installation
Platforms, Licenses
Documentation, Examples, Database
Functionality
Utility Programs
Performance, Precision, Technical
Representation, Results
Errors Repaired
Miscellaneous
ADF 2.3 / BAND 1.0
Runtime control
Installation, Platforms
Documentation, Examples
Functionality, Options
Bugs, Errors
ADF 2.2.1
Installation, Platforms, License
ADF 2.2
Installation, Platforms, License
Documentation, Examples
Functionality, Options
Bugs, Errors
Utility Programs
ADF 2.1
Installation, Platforms, License
Database, Basis sets
Documentation, Examples
Functionality, Options
Performance, Precision, Technical Matters
Presentation, Results
Bugs, Errors
Miscellaneous
Utility Programs
ADF 2.0 / 2.0.1
Installation
Documentation
Functionality and Options
Performance, Precision, and Technical Issues
Solved Bugs
Miscellaneous
