Maximum Overlap Method and Geometry Optimization

Jen E. jen.e... at gmail.com
Thu Sep 15 19:35:25 CEST 2016


Thanks very much! I am in the process of trying out the recommended steps. 
I've managed to converge the ground state and determine which orbitals I 
want to occupy. Is the proper next step to read back in the converged 
ground state wavefunction and then add the MOM tag to the input and re-run 
the calc? 

Best, 
Jen

On Wednesday, September 14, 2016 at 2:10:04 AM UTC-4, Matt W wrote:
>
> 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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