[CP2K-user] Problems generating Molecular Orbitals of Water

[Lukas C]

Hi Lucas,

I usually use:
  &MO_CUBES ON
    NHOMO 5
    NLUMO 5
    &EACH
      GEO_OPT 100
    &END EACH
    ADD_LAST NUMERIC
  &END MO_CUBES 
and it works for me.

Kind regards,
Lukas

ban... at gmail.com schrieb am Samstag, 21. November 2020 um 15:04:16 
UTC+1:

> Dear CP2K community,
>
> I am trying to print the molecular orbitals of a single water molecule. 
> However, they are not printed. Could somebody help me to solve this?
>
> These are the lines I am using to generate the molecular orbitals:
>
>       &MO_CUBES MEDIUM
>         &EACH
>           GEO_OPT 1
>         &END EACH
>         ADD_LAST SYMBOLIC
>         NHOMO 5
>         NLUMO 5
>       &END MO_CUBES
>
> I am also sending in attachment the input that I am using.
>
> Sincerely yours,
>
> Lucas Bandeira
>
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