Mixed - Linear combination

Francesco Ambrosio francesco... at epfl.ch
Mon Dec 15 13:22:57 CET 2014


Dear CP2K users and Developers, 

I would like to gradually carry out an oxidation reaction of a system with 
0 charge to a system with charge +1. 
In order to fulfill this goal, I would like to use the mixed - linear 
combination feature implemented in CP2K which enable to obtain the 
Hamiltonian of a mixed system from the Hamiltonian of the reactant and the 
product:
H(k) = k*H(p) + (1-k)Hr 
where k is the Kirkwood coupling parameter.
I tried to understand the practical procedure from the manual and from the 
tests provided in cp2k but, honestly, I was not able to understand how to 
build properly the input for such a calculation.
Therefore, I would be grateful if someone could clarify to me this issue.

Best Regards

Francesco Ambrosio  
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