chemical nature of LUMO states

S. Ling lsl.m... at gmail.com
Mon Dec 9 17:33:46 CET 2013


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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