Functionality

Response properties can now be calculated, based on an implementation of Time Dependent DFT (TDDFT). For closed shell systems you can compute frequency dependent (hyper) polarizabilities, Van der Waals coefficients (see also the utility program DISPER), excitation energies and Raman intensities.

NMR chemical shifts are computed with a new utility program NMR. See the Utilities manual for an input description.

Solvent effects (COSMO model) are available. See the ADF User's Guide for a description of input parameters (keyword SOLVATION).

The ZORA relativistic option is available in ADF. This is a major improvement over the (still available) Pauli approach. See the ADF User's Guide for details. ZORA requires special basis sets. The ZORA basis sets are, exactly as for the non-ZORA sets, organized in subdirectories I, II, III, IV and V for increasing flexibility. All ZORA basis sets are in the $ADFHOME/atomicdata/ZORA/ directory of the ADF database.

BOB: the Basic Output Browser has been included in the package, to enable a quick scan of the (potentially large) standard output file. See the Utilities documentation.

The SlaterDeterminants key has been introduced to enable the computation of multiplet states. See the Theory document for a discussion.

Atomic coordinates can be input (ADF) with MOPAC format. ASCII output files can be generated with coordinates in MOPAC and/or XYZ and/or MOL format.

The SCF Level-Shift option has a new sub-option to turn the level shifting off as soon as the SCF error drops below a user-set threshold. This may, occasionally, improve the convergence rate when the final stages of the SCF may only slow down by the level shifting technique.

The AUFBAU option to the OCCUPATIONS key has been disabled. The KEEPORBITALS parameters have somewhat changed. ElectronSmearing is suppressed in more cases and should be understood as only a trick to achieve SCF convergence in an intermediate calculation, for instance during a geometry optimization.