Contents
Table of Contents
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
Functionality
ESR properties can be computed with ADF1999. See the ADF Users Guide. Keywords: ESR and QTENS.
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