[gpaw-users] population analysis

[strange at fysik.dtu.dk]

Hi,

would projected density of states analysis do the job?
See here: https://wiki.fysik.dtu.dk/gpaw/documentation/pdos/pdos.html

Cheers,
Mikkel
> Dear All,
>
> how can i do a simple 'population analysis' when using gpaw to calculate
> molecular properties?
>
> I want some information like:
>  - which molecular orbital (around the HOMO/LUMO) is occupied by 1 or 2
> electrons
>  - what is the (relative) energy of the levels
>
> Is there something "ready to use" ?
>
> Thx,
> Torsten.
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