ADF 2009.01

In comparison to ADF 2008.01, the 2009.01 release offers the following new functionality:

• Exchange-correlation functionals
  • Gradients and numerical frequencies with hybrid xc potentials (geometry optimization, TS, IRC, LT, numerical frequencies)
  • Hybrids for excitation energies and NMR chemical shifts. PBE0 hybrid for NMR spin-spin couplings
  • meta-GGA's (M06-L, TPSS) and meta-hybrids (M06, TPSSh) during the SCF and optimizations
  • exact exchange optimized effective potential method (OEP)
  • Hybrid functionals with user-defined percentage of HF exchange
  • Dispersion-corrected functionals for heavier elements
• Spectroscopic properties
  • Resonance Raman implementation using excited-states finite lifetime
  • magnetic circular dichroism (MCD), A, B, and C terms
  • Verdet constant and Faraday B term
  • Mössbauer spectroscopy
  • perturbative inclusion spin-orbit coupling in excitation energies
  • COSMO in Time-Dependent DFT
  • Nuclear Resonance Vibrational Spectroscopy (NRVS)
• General, SCF convergence, environment models, analysis
  • Mobile Block Hessian (MBH) method for fast frequency calculations
  • Block constraints
  • Finite size nucleus
  • Parameter files for DFTB
  • Energy-DIIS and ARH to solve problematic cases for SCF convergence
  • Spin-flip method for converging broken-symmetry systems
  • Self-Consistent Reaction Field (SCRF)
  • FDE total energy and interaction energy
  • Improvements in multi-level QUILD program including GUI support
  • Energy analysis: Natural Orbitals for Chemical Valence (ETS-NOCV)

Apart from this new functionality and performance improvements, certain bugs have been fixed. Starting from ADF2009.01 the default PBE functional uses LDA PW92, instead of LDA VWN, and uses for the GGA part routines provided by Burke.

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