ADF development snapshots released

SCM introduces development snapshots containing enhancements on top of the 2007 release of ADF.

Some highlights of the new functionality include:

ADF

  • Various speed-ups and parallel scaling improvements.
  • Dispersion-corrected XC functionals by Grimme implemented.
  • DFTB method implemented inside ADF package.
  • The new AOResponse block added, capable to calculate optical rotation spectra,
    polarizabilities at resonance, and magnetizabilities.
  • Franck-Condon factors calculations is available using auxiliary fcf program.
  • The new optimizer is now default.
  • Efficient constraints during the geometry optimization using the NewConstraints key.

BAND

  • Meta-GGA energies
  • Vibrational frequencies, transition state search, and constraints are provided,
    but are all still in “alpha” status at this moment.

ADF-GUI

  • Only the non-default options will now appear in the input file.
  • Improved zooming and navigation in ADFspectra and ADFlevels.
  • DFTB in ADF and (external) MOPAC can be used for pre-optimization.
  • More visualization enhancements, including Preferences option now accessible from
    the main drop-down menu in all the modules.
  • Multiple jobs and their results can be easily managed and visualized now with ADFprep
    and ADFreport, both available via the command line and ADF-GUI.
  • Interface for writing Gaussian Cube files added.

BAND-GUI

  • BANDdos module is now available to visualize the (partial) density of states (DOS).

To receive a license file needed to use the snapshots, please contact us at license@scm.com.
The development snapshots are available for a limited number of platforms only.
Importantly, the primary aim of providing these snapshots is to collect early feedbacks
from experienced users interested in the new functionality.

We look forward to receiving your comments on our development versions at support@scm.com.

Your feedback will certainly improve the quality of our software!