ADF
Ultrafast grid based method for Bader's analysis;
life time effects in (dynamic) polarizabilities; magnetizability;
new implemention for ADF QM/MM calculations, which can handle large molecules;
new optimization branch is now the default for geometry optimizations, TS, and LT;
calculation of Franck-Condon factors between two vibrational modes;
inclusion of MM dispersion-corrected functionals made easy;
calculation of total energy (work in progress);
module adfprep is added to facilitate scripting of proper adf jobs;
module adfreport makes it easier to get results using scripts.
ADF-GUI
Preoptimization with DFTB or MOPAC. Visualization of NBOs in ADFview added. Easier to set up Raman calculations. Support for most new features.
BAND
Transition state searches; constraints in geometry optimizations;
numerical frequencies; ESR g-tensor and A-tensor; Meta-GGA during SCF and analytical gradients;
SZ basis set; Histogram-like DOS.
BAND-GUI
Support for new features in BAND (except for Meta-GGA's).
A new module, BANDdos, allows the visualization of DOS.
COSMO-RS
A first implementation of COSMO-RS in ADF.
The COSMO-RS (COnductor like Screening MOdel for Realistic Solvents)
method allows the prediction of properties of pure liquids and liquid mixtures,
DFTB
A DFTB program has been added for density functional tight binding calculations,
