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Raman tensor and raman activity calculation
I try to calculate Raman tensor from
Firefly output data (using ALPHA POLARIZABILITY
DERIVATIVE TENSOR and vibrational mode displacements),
when doing runtyp=RAMAN calculation .
Then, to check, whether the calculation of Raman tensor
was correct, or not, I calculate the Raman activity
and depolarization ratio directly from obtained Raman tensor.
(r=3g^2/(45a^2+4g^2), r is the depolarization ratio,
a-alpha, g-gamma - Raman tensor invariants;
R=45a^2+7g^2, R-raman activity)
So, the depolarization ratio obtained from
Raman tensor agree closely with depolarization
ratio, provided in Firefly output, but Raman activity don't.
Depolarization ratio agree closely with calculated,
what means, that gamma and alpha were calculated correctly.
I did these calculations for different vibrational
modes, and always depolarization ratio is correct, but
Raman activity is not.
Could you please tell how does Firefly calculate Raman activity?
Or, maybe, Firefly can print Raman tensor in
output file (there is some group or keyword)?
Thanks for any answer in advance.
Sat Aug 18 '12 5:49pm
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