Maximum Overlap Method and Geometry Optimization

Jen E. jen.e... at
Tue Sep 13 22:59:12 CEST 2016

Hi All, 

I am a new user of CP2k and I am trying to use the MOM method to converge 
the S1 excited state of a molecule. I have a few related questions.. 1.) I 
was wondering if there is a specific protocol for running a MOM 
calculation  and 2.) Has there been any resolution in getting the MOM 
method to work with a geometry optimization? 

Thanks very much! 


On Tuesday, April 19, 2016 at 4:58:16 AM UTC-4, Matt W wrote:
> 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.
> Matt
> 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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