Vacuum level for charged systems

Matt W MattWa... at
Thu Feb 2 13:53:03 UTC 2017


for non-periodic systems there should be no problem. The potential drops 
off as 1/r to a constant which you can define as your vacuum level.

You might need a very large box or do some sort of extrapolation for 
accurate values.


On Thursday, February 2, 2017 at 12:42:06 PM UTC, Nuri Yazdani wrote:
> A quick addition.. One thing I was thinking of doing was to use the energy 
> of the deepest (lowest energy) states from the two calculations as an 
> approximation to the difference in the reference levels. There are 543 
> occupied molecular orbitals in my system, and the difference in energy from 
> the HOMO to the deepest is 16eV. Would this in general be a reasonable 
> assumption? 
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