[CP2K:6104] Re: Is it possible to set charge on a specific atom in a system?

Samuel Andermatt samuel.a... at student.ethz.ch
Mon Feb 16 09:34:23 UTC 2015

As fa as I know it is only possible to charge the whole system (but maybe 
somebody knows something more). The charge will then be placed on the 
energetically most favorable spot. I think under periodic boundary 
conditions a uniform background charge will be applied to keep the whole 
system neutral (as otherwise the energy would diverge).

What you could do is to use the Kim-Gorden method implemented in linear 
scaling DFT in CP2K. It allows you to subdivide the system into multiple 
subsystems. Therefore electrons could at least not be shared between 
subsystems and you could ensure your metal complex has the charge of a 
whole number (although you could still not specify what this number will 

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