ADF Release Notes
Table of Contents
Introduction
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 inclusion 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
Miscallaneous
