[CP2K-user] CP2K-WATER-PDOS-EXERCISE

[Zoe]

Hello,
I am trying to reproduce the results of the following exercise:

https://www.cp2k.org/exercises:2019_conexs_newcastle:ex4

using the attached input .inp and compare it to the data given here:
https://www.cp2k.org/_media/exercises:2019_conexs_newcastle:h2o_pes.pdf

I used the python code that the exercise suggests to draw the plot
but "s states" have a much lower value than in the data above, the plot is 
almost flat. (64_water_pdos_fwhm_0.5pdos.png), same after MD 
(BOMD_pdos_FWHM_0.4.png).
Why is this happening?

To get a better look at the shape of s states I multiplied s*20 in python 
code(BOMD_pdos__20s_FWHM_0.4.png)
In the paper is mentioned "the 2s contributions were obtained from a 
spectrum computed using an r^2 transition operator" how could i get the 
value of this operator?

Thank you in advance



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