[CP2K-user] [CP2K:21084] looking for overlap populations

[Oksana Grinevich]

Hello!

I was modeling the adsoprtion on graphene where I calculated energy and 
mulliken charges and also printed a cube file. My supervisor asked me for 
'overlap populations between sorbate and graphene atoms' but I don't know 
where can I find it in my cp2k output files. He said that 'atomic 
population' in output file for Mulliken charges isn't the parameter we're 
looking for. We want to evaluate the charge transfer between sorbate and 
graphene during adsorption. 

Hope someone can help me. I'm not powerfull in quantum calculations theory 
so I would like to get any help or explanation. I attached output file 
where I calculated adsoprtion of pyridazine on graphene. 

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