[CPMD-list] how to calculate raman spectrum?

[Yuan Pengfei]

DEAR users£¡

	    When I use the RAMAN keyword in calcultion, they generate two files APT and POLARIZABILITY. I have known that the 

POLARIZABILITY file is the polarizability tensor of the whole system, but the raman spectrum is its auto-correlation 

function. I didn't know how to calculate this in a MD run. Can someone tell me how to do this?

        An other question is that the RAMAN keyword can only work in cubic ( include bcc and fcc) or orthorhombic system.if 

my system is not ,how to calculate the raman spectrum?  

Thank You
¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡
 				

¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡Yuan Pengfei
¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡pfyuan at ustc.edu
¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡2006-06-04