ADF version 2006.01 subreleases

2006.01d (March 9, 2007)

Fixed an issue when Windows- or Mac-style end-of-line characters in the license file triggered a 'LICENSE CURRUPT' message

Bugfix: workaround for XLF compiler bug causing ADF to crash in the gradients code on IBM machines.
Bugfix: analytical calculation of frequencies in combination with ZORA and frozen cores.
Bugfix: geometry update for some orientations in the Nudged Elastic Band code.
Bugfix: sometimes basis key looked for larger basis sets even when it was not necessary.
Bugfix: SO analysis printing occupation number.

Bugfix: On most windows machines, transfer of coordinates from ADFmovie to ADFinput failed.
Bugfix: Avoid file permission conflicts on UNIX systems with multiple users using the ADF-GUI.
Bugfix: ADFview did not group the pull-down menus for unrestricted fit densities properly.
Bugfix: ADFview did not clear the tool to control the position of a plane when the plane was removed.
Bugfix: ADFview created a file lastjob, needed only for debugging. This could lead to permissions problems.
Bugfix: ADFinput created a job script that did not properly use the local nodeinfo file for PVM runs.
Bugfix: ADFinput restore default atom properties did restore the properties for some atoms only.
Bugfix: COSMO default surface changed into Esurf (SES), was Klamt.

Fixed a bug in parallel mmul routines causing them to run serially for very large matrices.
NSCM is now by default the number of CPUs (cores) in the machine, unless set explicitly by the user.

Bugfix: treat atom numbers in the NUC input keyword of the AnalyticalFreq block in the input order
instead of internal
Bugfix: ignore restart data in analytical frequencies when doing them after geometry optimization
Fix stack issues causing ADF to crash on Windows when performing large TDDFT calculations.
Fix stack issues causing ADF to crash on Macintosh G5 with large calculations.
Fixed bug in the printed CI-NEB output: in the final table, the order of atoms does not match the
coordinates.
Fixed a bug in the Nudged Elastic Band (NEB) restart code.
Fixed DZ/Ni_d9 all electron basis set for Ni, added 3P STOs in basis set.
Bugfix in ScanFrequenciesModule related to Raman calculations.

Fixed a bug for NMR spin-spin couplings in case the DSO or PSO term is calculated for more
than 1 perturbing atom.

Link the GUI with static TclTk libraries on pentium64_linux.
Fixes the 'error while loading shared libraries: libtk8.4.so: cannot open shared object file' error.
Force OpenGL library to use indirect rendering (LIBGL_ALWAYS_INDIRECT)
when required. This makes using the ADF-GUI with ssh more robust.
Fixes on some platforms the 'Could not bind to surface' error.
ADFlevels: Save Postscript command fixed.
ADFview: transparent surfaces are rendered much better (no 'inside-out artefacts')

Link the GUI with static TclTk libraries on pentium64_linux.
Fixes the 'error while loading shared libraries: libtk8.4.so: cannot open shared object file' error.
Force OpenGL library to use indirect rendering (LIBGL_ALWAYS_INDIRECT)
when required. This makes using the BAND-GUI with ssh more robust.
Fixes on some platforms the 'Could not bind to surface' error.