Dear ADF users,

The bug fix release ADF2005.01b is now available for download from the
SCM web site:
http://www.scm.com/Downloads/download2005.01/Welcome.html

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

Please inform us which additional platforms you would like to see
supported. This will help us set
priorities for extending the list of supported platforms further.
        
For a full list of changes, please have a look at
http://www.scm.com/Downloads/download2005.01/releases.html

Should you encounter problems with this new release, please report them
to support_at_scm.com.

Thank you for using ADF.

Best regards,
Stan van Gisbergen, on behalf of the SCM team.

Dr. S.J.A. van Gisbergen      
Scientific Computing & Modelling NV
Theoretical Chemistry, Vrije Universiteit
De Boelelaan 1083
1081 HV Amsterdam
The Netherlands                                
vangisbergen_at_scm.com  
http://www.scm.com
T: +31-20-5987626    
F: +31-20-5987629      
Received on 2005-10-18 12:33:44