rraman.getOverlaps¶

rraman.getOverlaps(t, D, RMg, RMe, nquanta)¶

Calculate the time dependent overlap integrals / Franck-Condon factors $<i|i(t)>_k$ and $<f|i(t)>_k$ .

Changed in version 10-07-2015: Format of return value changed.

Parameters:

t (array) – Time axis in (fs).
D (array) – Array of N normalized displacements of excited state surfaces (deltas), or slope of linear dissociative excited state surface.
RMg (array) – N Raman ground state frequencies (cm-1).
RMe (array) – N Raman excited state frequencies (cm-1) or -1 if excited state surface is dissociative.
nquanta (array) – M x N array containing the quanta of the N possible Raman modes for the M Raman lines to calculate. Use numpy.identity() to just calculate the fundamentals. Possible values are 0 (no excitation), 1 (fundamental), 2 (first overtone).

Returns:

M + 2 - dimensional array containing the Rayleigh, fluorescence and M Raman overlaps.