[CP2K:7028] Density of States for water molecular orbital

S Ling lingsa... at gmail.com
Thu Oct 8 01:53:19 CEST 2015


Hi

CP2K does not use orbital symmetry (or any other molecular/crystal
symmetry), so you will not be able to perform PDOS or other population
analysis for MOs with the symmetry labels you mentioned. Alternatively, if
you know the shape and positions (e.g. HOMO, LUMO, etc) of these orbitals,
you may visualise the MOs and manually assign symmetry labels for MOs from
CP2K calculations. You may have several MOs with nearly degenerate
eigenvalues, these will correspond to one of the MOs you mentioned with a
symmerty label.

SL


On 5 October 2015 at 10:21, jiabo <lejia... at 163.com> wrote:

> Hi every CP2K user
>
> I am trying to print the density of states (DOS) for water, I find in CP2K
> we can print the DOS projected to s, p or d orbitals, but for molecular
> like water, sometimes the molecular orbitals, like 1b1 and 3a1, are more
> helpful and intuitive to analyse. Does anyone have hints for printing DOS
> of molecular orbital in CP2K?
>
> Best regards,
> Jiabo
>
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