guidelines on implementing special kind of collective variable

Peter pmam... at
Wed Feb 9 13:20:30 UTC 2011

Dear CP2K developers!

I would like to try to implement a special type of collective
variable: it is a difference between potential energy of a system and
potential energy of the system in the same geometry with an extra
electron. In other words, I want to use vertical ionization energy as
a collective variable for e.g. metadynamics.
If there are any caveats regarding this task? E.g. with potential
derivatives calculation.
Could you please give some guidelines on implementing this in cp2k?


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