[gpaw-users] Matching spectra to literature

[Dr M C Nelson]

Hi

I am trying to use GPAWS to predict/understand spectra of a number of 
materials used in OLEDS.

The following shows the measured absorption spectra for 4CzIPN, albeit 
in different solvants,


(from dx.doi.org/10.1021/jp404120s,  J. Phys. Chem. A 2013, 117, 5607−5612)
Hi

I am trying to use GPAWS to understand the spectra of a number of 
materials used in OLEDS.

The following shows the measured absorption spectra for 4CzIPN, albeit 
in different solvants,


(from dx.doi.org/10.1021/jp404120s,  J. Phys. Chem. A 2013, 117, 5607−5612)


And here is the absorption spectrum generated following the example from 
the manual using LrTDDFT.   I set nbands=200%, and otherwise used the 
parameters as listed at 
https://wiki.fysik.dtu.dk/gpaw/documentation/tddft/linear_response.html#lrtddft




Apart from the width setting,  it doesn't seem obvious how to reconcile 
the calculated spectra with the literature.   The lines may be broadened 
and solvents may shift the spectra a little, but here the differences 
seems greater than those effects.


Is there a better way to generate the spectra that will more easily line 
up with the measured spectra?


Thank you



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