[CPMD-list] Problems with molecule in Oh point group

[Phil McCaffrey]

Hi,


I am having problems getting CPMD to recognise the Oh point group of my molecule. 
I have tried to orient the molecule in a way that fits with the rules previously posted (given below). 
However, i consistently get errors involving symmetry operations. 

I have attached the input and output files if someone could take a look it would be much appreciated

   - Positioning of the molecule:
            z-axis   is the principal axis
            x-axis   is the two-fold axis
            xz-plane is the sigma-v plane
            xy-plane is the sigma-h or the Cs symmetry plane
            origin   is the center of inversion

Thanks for your time.

-Phil

-- 
==========================================
Phil McCaffrey
e: phil.mccaffrey at ed.ac.uk
w: www.ged.chem.ed.ac.uk
t: +44 131 6504821
m: School of Chemistry
   University of Edinburgh
   King's Buildings
   West Mains Road
   Edinburgh
   EH9 3JJ
   UK 
 




-- 
==========================================
Phil McCaffrey
e: phil.mccaffrey at ed.ac.uk
w: www.ged.chem.ed.ac.uk
t: +44 131 6504821
m: School of Chemistry
   University of Edinburgh
   King's Buildings
   West Mains Road
   Edinburgh
   EH9 3JJ
   UK 
 

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