Maximum Overlap Method and Geometry Optimization
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
On Wednesday, September 14, 2016 at 2:10:04 AM UTC-4, Matt W wrote:
> 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.
> 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!
>> 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.
>>> On Monday, April 18, 2016 at 4:10:30 PM UTC+1, Al-Moatasem El-Sayed
>>>> 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.
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