ADF 2004.01

In comparison to ADF 2003.01, the 2004.01 release offers the following new functionality:

• Chiral Optical Properties: Circular Dichroism (CD) and Optical Rotation Dispersion (ORD)
• Certain new (hybrid) GGA and meta-GGA xc functionals are available for post-SCF energy calculations
• Self-Interaction Corrected (SIC) potentials and energies
• In an unrestricted calculation the expectation value of S² is calculated
• New Hessian updates and constraints options in geometry optimizations
• Smoothing of gradients to improve convergence in geometry optimizations and frequency runs
  (beta version)
• SFO analysis in case of Spin-Orbit coupling
• Collinear and noncollinear unrestricted option for Spin-Orbit coupling
• Two modules are added to the ADF Graphical User Interface: ADFspectra and ADFmovie
• Interface to the NBO 5.0 package of Prof. Weinhold
• The Mayer bond orders can be calculated

Most important performance improvements:

• Parallellization of the CPL program
• Speed-up SD program: Paralellization, use of linear scaling, and (partly) use of symmetry
• Serial bottleneck in NMR program removed
• Speed-up Fock matrix calculation in ADF
• Speed-up Time-dependent DFT code in BAND

Apart from this new functionality and performance improvements, certain bugs have been fixed (notably the grid generation).

Remark: element 110 is now referenced in ADF as Darmstadtium (Ds), following IUPAC. ADF used to reference this element 110 as Ununnilium (Uun).

A more extended list of 'what is new or different' can be found in the Updates document.