Restarts of geometry optimizations etc. have temporarily been disabled. The same holds for the computation of frequencies with restricted degrees of freedom. Both are related to the new file system and the fact that we are still fine-tuning the new file structure. The disabled options will be re-enabled in the next release.
For several keywords the units in which input is interpreted has been made absolute, independent of the units used for atomic coordinates input. This applies for instance to EFIELD (homogeneous Electric Field). Read the User's Guide carefully. Such changes in units are notified in bold face in the User's Guide.
Several keywords have been modified somewhat as regards suboptions defaults. See the User's Guide, in particular for the keywords GEOMETRY, SCF, OCCUPATIONS, CHARGE.
The key ELECTRONS has become obsolete. It can still be used, but will be removed in the next release. Its functionality is represented by OCCUPATIONS and CHARGE.
Atomic masses stored in the database have been adapted. They used to be isotope-averaged values. Now they correspond to the most abundant isotope. This affects frequencies (not much).
PRINT options have been added to completely suppress certains types of information on output. See the PRINT options FRAG and SFO.
Description of the ZORA relativistic option has been removed from the User's Guide. The ZORA formalism is still in development and the currently available basis sets in the ADF data base are not suitable for this approach: results can absolutely not be trusted.
All-electron basis sets have been added to the database. However, the files do NOT contain fit sets and hence cannot be used as such in a Create run. We do not yet have fit sets that are adequate for the all-electron basis sets. Using the standard fit sets from the other (frozen-core) data base files is NOT recommended.
