Dear all,

I wonder how Avogadro recognizes double bonds. The concrete problem is 
as follows: I loaded  gaussian log files (results from DFT geometry 
opt.) of  molecules with conjugated bonds into avogadro for 
visualization, and some of the double bonds did not show up or were 
misplaced leading to obscure depictions such as 3-valence C or 2-valence 
N. The structure is fine and corresponds to the presence of double 
bonds. Of course I am aware that gaussian does not 'think' in terms of 
bond orders, but from the total nr. of electrons and the valences, it 
should have been obvious where to place double bonds.  Of course manual 
redrawing is possible.....

Many thanks in advance Peter

------------------------------------------------------------------------------
All of the data generated in your IT infrastructure is seriously valuable.
Why? It contains a definitive record of application performance, security 
threats, fraudulent activity, and more. Splunk takes this data and makes 
sense of it. IT sense. And common sense.
http://p.sf.net/sfu/splunk-d2d-c2
_______________________________________________
Avogadro-Discuss mailing list
Avogadro-Discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/avogadro-discuss

Reply via email to