Maximum Overlap Method and Geometry Optimization

[Matt W]

Hi,

the geo_opt bug was fixed shortly after the posts above - so a recent 
executable should work fine (the bug was actually for MOM in combination 
with the MO_CUBES keyword).

We don't really have a definite protocol for running the method beyond: 
Converge ground state; Check orbitals; Run MOM calc with appropriate 
excitations. You might need to set ALPHA in &MIXING quite small (< 0.1). 

For a well separated S1 state, I'd hope it might work quite OK.

Matt

On Tuesday, September 13, 2016 at 9:59:13 PM UTC+1, Jen E. wrote:
>
> 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! 
>
> Jen 
>
> 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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