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Oscillator strength

Posted: Thu Apr 02, 2020 12:27 pm
by xtbu
Dear all,
I want to get the oscillator strength exactly expression. Is it as I=(|Ac,v<c|D|v>|^2)/E?Or maybe something is missing ?
Thanks!

Xiangtian

Re: Oscillator strength

Posted: Thu Apr 02, 2020 12:46 pm
by Daniele Varsano
Dear Xiangtian,

you can access the oscillator strenght by using ypp (sorting and report).
IN the output file you will have the excitation energy and the intensity defined as |Ac,v<c|D|v>|^2
Note that by default the values are normalized to the higher Residual value (higher intensity). The value of tme maximum is report in the output
as:

Code: Select all

Maximum Residual Value
Best,
Daniele

Re: Oscillator strength

Posted: Sat Jul 27, 2024 2:04 am
by emarinho
Dear all,

Does the Maximum Residual Value indeed represent the maximum value of the oscillator strength? Is this a dimensionless quantity or does it have units?

Best regards,
Enesio Marinho

Re: Oscillator strength

Posted: Mon Jul 29, 2024 8:48 am
by Daniele Varsano
Dear Enesio,

the Max residual is defined in:
ypp/excitons/excitons_sort_and_report.F

If you note that the BS_R has the dimension of a length (dipole), the reported strength should be adimensional.

Best,
Daniele