Bug fix version ADF2005.01b released

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
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