Calculation of Ionisation Energy

Matt W mattwa... at
Fri Jun 16 06:00:11 UTC 2017

You should do a non-periodic calculation. Something like adding


into the DFT section to avoid calculating electrostatics periodically. And 
adding PERIODIC NONE into the CELL section to avoid other interactions 
across the cell.


On Friday, June 16, 2017 at 6:45:36 AM UTC+1, sree... at wrote:
> 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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