Documentation, Examples, Database

New all-electron basis set files up to Kr (type I through V in the database directory)

Several polarization functions have been changed in type III, IV and V basis sets, after extensive tests with calculations on small molecules.

For S: the exponential decay factor of the d-type polarization function changed from 1.5 to 2.1.

For Si: d-function exponent changed from 1.35 to 1.75; f-function exponent changed from 2.0 to 1.9

For Cl: d-exponent changed from 1.65 to 2.0; f-exponent from 2.5 to 2.0

For Al: d-exponent changed from 1.2 to 1.6; f-exponent from 1.8 to 1.75

A few basis sets with (too) large frozen cores have been declared obsolescent. They have been moved to a new 'Old' directory in the database. This applies to heavy elements (Hf ... Hg).

Some keywords for BAND were not documented in the BAND User's Guide. The list has been completed.

The database contains also files that are used for the Cerius2-ADF interface developed by SCM (based on the older version created by MSI for ADF2.x).