Calculation of Ionisation Energy

sreepr... at sreepr... at
Fri Jun 16 05:45:36 UTC 2017

I am trying to calculate the ionisation energy for a molecule
How can I do that using CP2K
Can I just use the difference in total energy of molecule and moleculae 
with a positive charge or do I have to modify the input file to accomodate 
the molecule in a larger cell with periodic boundary condition
Thanks in advance
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