Maximum Overlap Method and Geometry Optimization
Jen E.
jen.e... at gmail.com
Tue Sep 13 20:59:12 UTC 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!
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
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160913/29a3af8e/attachment.htm>
More information about the CP2K-user
mailing list