chemical nature of LUMO states

Samuel Andermatt samuel.a... at
Fri Dec 13 15:13:24 UTC 2013

I do not know the answer to your problem, but it would probably be helpful 
if you posted your input, output and cube file.

On Monday, December 9, 2013 5:33:46 PM UTC+1, S. Ling wrote:
> Hi
> I am doing a single point energy calculation for a supercell of 
> alpha-quartz (SiO2) containing a total of 243 atoms with PBE functional 
> using the orbital transformation (OT) method. I also printed out cube file 
> of the LUMO orbital and relevant PDOS file. From both the cube file of the 
> LUMO orbital and the PDOS on all oxygen atoms, it looks like the oxygen "s" 
> states contribute significantly the LUMO. From my chemical intuition, I 
> would expect that the LUMO of SiO2 be dominated by silicon 3s and 3p 
> states. Can you tell me if there is anything wrong in my calculation? Or I 
> should rather interpret the LUMO (from the cube file and the PDOS) in a 
> different way?
> Many thanks!
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