[CP2K-user] [CP2K:21086] Re: looking for overlap populations

[Tian Lu]

Hi,

To obtain Mulliken overlap population between the adsorbate and graphene, 
you can use Multiwfn (http://sobereva.com/multiwfn) via the following steps:
(1) Generate .molden file by CP2K, and manually add [Cell] field into the 
.molden file to define cell information (see Section 2.9.2.1 of Multiwfn 
manual for detail)
(2) Load the .molden file into Multiwfn, then enter main function 9
(3) Choose option -1 to define two fragments, which should correspond to 
the absorbate and graphene, respectively.
(4) Choose option "4 Mulliken bond order (Mulliken overlap population) 
analysis". Then you will see the overlap population between the two 
fragments.

Note that when k-points are considered, .molden cannot be generated by 
CP2K. So you need to use a sufficiently large graphene model and only 
consider Gamma point.

Also note that overlap population is not directly relevant to charge 
transfer between fragments. To character amount of charge transfer, you can 
calculate fragment charge (sum of atomic charges in the fragment) for 
absorbate.

Tian Lu

On Tuesday, January 28, 2025 at 12:13:11 PM UTC+2 Oksana Grinevich wrote:

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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