Oscillator strength

[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

[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

[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

[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