Maximum Overlap Method and Geometry Optimization

Matt W MattWa... at
Tue Apr 19 08:58:16 UTC 2016

HI Tassem,

it should work, in principle. One think that could cause trouble is if the 
step size is large during the geometry optimization so the orbitals change 
too much.

If you send me some output offline, we can have a look.


On Monday, April 18, 2016 at 4:10:30 PM UTC+1, Al-Moatasem El-Sayed wrote:
> 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 
> optimization.
> Thanks,
> Tassem
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