ADF version 2007.01 subreleases
2007.01f (July 23, 2008)
ADFview - inversion coloring COSMO surface charge density
2007.01e (June 24, 2008)
Bug fix ADF-GUI (macintel only): ADFview did not produce proper images
2007.01d (June 13, 2008)
New COSMO-RS module
see COSMO-RS in the ADF2007.01d release
ADFinput
Bugfix ADFinput: do not allow Fragment Analysis runs if job name contains spaces
Bugfix ADFjobs when remote machine uses IBM LoadL
ADFinput - bug fix Solvation Details handling charges
ADFLaunch to work with Mac OS X 10.5 (Leopard)
ADFview - bug fix visualization COSMO charge density
bug fix in reading atom charges (wrong order)
ADF
Bugfix in the restart of analytical frequencies from a TAPE13 file after crash
COSMO - bug fix: disable DISC option when C-Mat POT is specified
2007.01c (December 21, 2007)
ADFinput
ADFinput did not make a correct job-file for NMR spin-spin couplings, job stopped with: TAPE10 already existed
ADF
Bug fixed correct bonding energy in case of 1 rotated fragment, which is the whole molecule.
Fixed a problem with SCM_TMPDIR on Windows
2007.01b (November 16, 2007)
General
All .run files in the examples directory have been modified to be used with ADFjobs
ADFspectra
Handle dummy atoms properly with frequencies calculations
2007.01a (October 22, 2007)
General
Sun Solaris (SPARC and x64) version
Floating license code could occasionally get a problem with looping pids, only relevant
for users with a floating license
SCM_USETMPDIR='no' was not working properly (should behave the same as not set)
Efficiency improvement in the I/O buffering code, noticable in excitation calculations
Work-around for MPI libraries that cannot handle large messages
Fixes in start script, especially relevant for HPMPI
ADFinput
Could not specify C(2) symmetry in symmetry details panel
XC OLYP mistakenly used BLYP in ADF
Remove Densities panel as they should be generated on the fly by ADFview
Default convergence criterium COSMO charges same as in ADF, namely 1.0e-10
Zmatrix dihedral sign fixed (could lead to wrong enantiomers if using Internal
coordinates in the geometry optimization))
Static Hyperpolarizability option in ADFinput did not work
ADFview
Scene lights intensities were not updated when changed in ADFview
Show Hirshfeld charges as well in ADF-GUI when using atomic fragments
ADFlevels
Do not show interactions when opening a new file (sometimes this was too slow)
ADFmovie
ADFmovie now searches for ffmpeg (when the Save Movie command is used),
and shows an informative error message when not found
Tranfer geometry to ADFinput failed when multi-letter elements were present
Write proper xyz file on Save Geometry command
ADFjobs
ADFjobs did not get proper information from ADFinput for jobs that contain spaces in their name
Improve text in dialogs to user
Only ask for confirmation to run with default queue when more than one queue defined
BAND
Bugfix for the memory deallocation error in fitrsp
Fixed the program crash at the end of TD-DFT calculations
2007.01 (August 21, 2007)
Initial release. See the
Changes in ADF2007.01 document for details.
