Dear all,
Can I simply compare the energy levels of two molecules / molecule and slab
calculated using espresso? I have heard that if energy origin is arbitrary
(e.g. in siesta code) then one have to use a common reference to compare the
levels of different calculations. For this purpose one can use e.g. take a
hydrogen molecule 10 ? away from the slab or molecule, whose bonding orbital
can be taken as reference.
Regards
Sagar Ambavale
PhD student
The M.S. University of Baroda
India
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