Hi Dr. Gale,
I’ve been using GULP (v6.1) to simulate the Raman spectra of some mixed oxides. The agreement with experimental spectra has so far been reasonable. However, I was reading the “online guide to commands” for v6.0 and saw this under the “intensity” keyword:
Raman intensities are also now output. However, it should be noted that they are approximate and only
valid for systems with a single type of bond in (such as a silicate).
Could you point me to a paper that explains why the intensities are valid only for systems with a single type of bond? I could not find any mention of this in the GULP manual.
Thank you very much for your time,