Contents 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 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
.. Miscellaneous
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
85.10.201.17
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