Bug fix version ADF2005.01b released

20 August 2013

The bug fix release ADF2005.01b is now available for download from the SCM web site.

Based on feedback from our users, we have fixed a number of problems, and added some minor new features. Also, some additional platforms are now supported.

Fixes are related to:

  • segmentation faults on linux
  • problems with environment variables when running in parallel with MPI
  • visualization of excitation spectra (ADFspectra module)
  • interaction diagrams working when core orbitals present (ADFlevels)
  • import of coordinates in ADFinput

Minor improvements include:

  • BP86 shortcut, mPBE added to ADF
  • optimization with delocalized coordinates added to ADFinput
  • integration grid smoothing added to ADFinput
  • list of Hessian update schemes in ADFinput updated
  • SD (analytical second derivatives) added to ADFinput

The list of supported platforms has now been extended to:

  • PC Linux (RedHat 9 or later)
  • PC Linux 64 (Nocona and Opteron)
  • PC Linux (RedHat 7)
  • PC Windows 98, 2000, XP
  • IBM AIX(Power4 & Power3)
  • HP Itanium2 HPUX
  • SGI Itanium2 Linux (Altix)
  • SGI Irix64 6.5
  • Macintosh OS X