This is to inform the adf community about a possible malfunction of
'molekel' (a great (and free) visualization programm, cf.
http://www.cscs.ch/molekel) when used in combination with adf. Under
certain circumstances the 'orbital' functionality displays a wrong
orbital, when used to run 'densf' automatically. This has been confirmed
by Dr Portmann, the maintainer of 'molekel' and will be fixed in the next
release.

The best way round this bug is to run 'densf' separately (check how
'molekel' calls it), and then import the ASCII version of TAPE41. As
always, it's a good idea to cross-check the pictures that you get on
screen with what is in the adf logfile. It also always helps to fall back
on 'chemical' reasoning (!).

Hubert Wadepohl

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Prof. Dr. Hubert Wadepohl
Anorganisch-Chemisches Institut der Universitaet
Im Neuenheimer Feld 270, D-69120 Heidelberg, Germany
e-mail bu9_at_ix.urz.uni-heidelberg.de
WWW http://www.uni-heidelberg.de/institute/fak12/AC/wadepohl
Phone (49) 6221-544827 FAX (49) 6221-544197
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Received on 2001-10-16 10:24:54