Contents 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 S
2
.. 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
ADF 2.3 / BAND 1.0
May 7, 1997
Runtime control
Installation, Platforms
Documentation, Examples
Functionality, Options
Bugs, Errors
Copyright
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