Maximum Overlap Method and Geometry Optimization

Al-Moatasem El-Sayed almoata... at
Mon Apr 18 15:10:29 UTC 2016

Hi all,

I am trying to run a geometry optimization while using the maximum overlap 
method to occupy an excited state. When I try to do this, the first SCF 
cycle successfully occupies the higher state I would like to be occupied. I 
also manage to occupy the state I would like if I just run a single point 
calculation. However, when the geometry optimization begins, the electron 
moves back into the lowest unoccupied orbital. So I was wondering if it is 
actually possible to use the maximum overlap method with a geometry 

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