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.
