Calculation of Ionisation Energy

[Matt W]

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

&POISSON
  PSOLVER WAVELET
  PERIODIC NONE
&END

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

Matt

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