ADF2007 released

SCM proudly announces the 2007 release of ADF.
Some major improvements include:

ADF improvements

  • Improved Optimization in delocalized coordinates
  • Frequency scan for analytic frequencies
  • Fast Raman intensities for selected modes
  • Transition state search: partial Hessian and improved NEB
  • Spin-orbit gradients
  • Vibrational Circular Dichroism (VCD) spectra
  • Environment modeling – Frozen Density Embedding (FDE)
  • Environment modeling – QUILD
  • New SCF convergence option for problematic cases
  • MO6 xc energy functionals

BAND improvements

  • Geometry optimization for periodic structures
  • Time-dependent DFT extensions (metals, spin-orbit effects, Vignale-Kohn functional)
  • Linear scaling and other speed-ups
  • New TZP basis, improvements for lanthanide basis sets

ADF-GUI improvements

  • New ADFjobs module for remote job control
  • Additional output visualization options
  • Usability and design improvements

BAND-GUI improvements

  • Surface and crystal builder

Supported platforms, technical

  • Parallel Windows version for multi-CPU or multi-core machines
  • HP-MPI included in ADF distribution for various cluster configurations

Initially, ADF2007 will be available for PC Linux (RH9 or later), Windows (Vista, XP, 2000), Mac OS X (Intel and PowerPC), Itanium2 with Linux, IBM Power with Linux, and PC Linux 64 (x86-64). Other platforms will be added as soon as they have been properly tested.