Subject: CeriusII

From: "M.Reinhold" <[email-masked]>
Date: Tue, 14 Sep 1999 09:27:08 +0100 (BST)

Dear CCler,

since months we are puzzled about a particular problem with CeriusII.
As some people out there might have more experience with this software  
than we have, I dare to post this question here, even if it is slightly
off the main topic.
We run ADF calculations through the Cerius II interface. The calculations
ends without problems and the file can be read in by Cerius without
problems. We are able to visualise frequencies and get information about
the orbital orders in our systems. However, sometimes when we try to look
at the orbital surfaces (e.g. read in the t41.* file) Cerius tells us that
it cannot do this (something about the density map). 
This only occurs sometimes and we could not quite figure out if it is
related to certain aspects in the calculations we  do (e.g. symmetry,
etc).

Any help would be most appreciated.

Meike  

reply to:  [email-masked] 
           M. Reinhold
           PhD student 
           Chemistry Department
           room C130
           University of York