[CP2K-user] Need information

[Matt W]

Typically the 'frontier orbitals' - those close to the HOMO or LUMO are 
most important in deciding the system's properties. So those are what you 
want to examine.

But you should choose the orbitals that you want to look at. You need to 
decide what information you need and change NHOMO and NLUMO appropriately.

Matt

On Monday, March 25, 2019 at 10:33:13 AM UTC, Akshay Malik wrote:
>
> Dear cp2k users,
> I have done AIMD of liquid water. I want to know what the following 
> section is doing- 
>     &PRINT
>        ! at the end of the SCF procedure generate cube files of the density
>        &E_DENSITY_CUBE OFF
>        &END E_DENSITY_CUBE
>        ! compute eigenvalues and homo-lumo gap each 10nd MD step
>        &MO_CUBES
>           NLUMO 4
>           NHOMO 4
>           WRITE_CUBE .FALSE.
>           &EACH
>             MD 10
>           &END
>        &END
>     &END
> How do we choose this NLUMO and NHOMO?    
>
>
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