chemical nature of LUMO states
lsl.m... at gmail.com
Mon Dec 9 17:33:46 CET 2013
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
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