Xd damping range

[claudio]

Dear Haseeb Ahmad

you should use an input like

% DmRngeXd
0.80000 | 0.10000 | eV # [Xd] Damping range
%

where 0.8 is the maximum value of the damping at the beginning of your spectra,
and 0.1 the minimum at the end of your spectra (higher energies)

best
Claudio

[haseebphysics1]

Thanks, dear claudio.

[haseebphysics1]

Deal Yamboers,

I want to ask a simple question, when I am applying a large non-uniform damping in the optical absorption spectra than the peak position also changes slightly! Since I am applying the LRC alpha value in TDDFT and fitting the result againt experimental result, so changing the spectrum with anything other than alpha value is not satisfactory! Moreover, I am also doing the same calculation with Spin-orbit coupling as well, so if peak position is the dependent upon the damping range then I will not be able to compare the results!

So, is it good idea to make damping range fixed for all the future theoretical calculations? No matter if it fits with experimental curve or not?

Thanks,

[Daniele Varsano]

Dear Haseeb,

the peak position also changes slightly!

The damping just broad your peaks according to a Lorentzian shape, if the peak position changes I presume you are just summing up weights of neighbouring excitations.

So, is it good idea to make damping range fixed for all the future theoretical calculations? No matter if it fits with experimental curve or not?

I would say yes, it is a good idea to keep it fixed to a reasonable value, otherwise, you risk to mask the effects of different approximations.
Best,
Daniele