[CP2K-user] Eigenvectors for unoccupied molecular orbitals

[Noémi Zsófia Csik]

Dear All!

I managed to solve the problem.

I needed to include this part into my input file:

FORCE EVAL/DFT/SCF/ADDED MOS [number of unoccupied orbitals you want to be 
calculated]

It works really nice. Now I can get the eigenvectors for the unoccupied 
orbitals as well. 

Reference:  Sergey K. Chulkov, Matthew B. Watkins, and Iain Bethune:  Local 
Excitement in CP2K: eCSE 03-11 Technical Report (2017)


Noémi Zsófia Csik schrieb am Montag, 19. April 2021 um 14:44:32 UTC+2:

> Dear All!
>
> I am working with cp2k at my university on a project.
> I would like to get the eigenvectors for not only the occupied but also 
> for the unoccupied orbitals.
>
> I used the following printing settings, but I could only get the 
> eigenvectors for the occupied orbitals.
> If someone could help me with a hint on how could I get the eigenvectors 
> for the unoccupied orbitals as well, I would be really grateful. (I have 
> read through the cp2k manual but until now I couldn't find anything that 
> can help me).
> Thank you very much if you can help me!
>
> &PRINT
>       &PDOS
>         COMPONENTS FALSE
>         NLUMO -1
>       &END PDOS
>       &MO
>         MO_INDEX_RANGE 1 356
>         OCCUPATION_NUMBERS TRUE
>         EIGENVALUES TRUE
>         FILENAME eigenvectors
>         EIGENVECTORS TRUE
>       &END MO
>       &MO_CUBES
>         NHOMO -1
>         WRITE_CUBE FALSE
>         NLUMO -1
>       &END MO_CUBES
>       &AO_MATRICES
>         OVERLAP TRUE
>         FILENAME overlap_monomer1
>       &END AO_MATRICES
>     &END PRINT
>
>
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