[Pw_forum] XSPECTRA calculations of molecules

[Giuseppe Mattioli]

Dear all
I've two questions regarding XSPECTRA calculations of molecules. Can I  
safely compare intensities related to different scattering atoms (same  
species, e.g., carbon)? Is there any particular reason for which I  
should not perform XSPECTRA calculations on the top of hybrid  
calculations?
Thanks in advance

Giuseppe

Giuseppe Mattioli
ISM-CNR
Italy