Calculation of Ionisation Energy

[sreepr... at gmail.com]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170615/b9046db1/attachment.htm>