[CP2K-user] Need information

[Akshay Malik]

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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