[CPMD-list] question about Centroid-PIMD

[qfzhang]

Hi,dear all!
   I am doing some centroid-PIMD calculations now. I wonder how can I get the
vibrational spectrum using the data of trajectory of the atoms. I have read
some papers on CMD and the Fourier-transformed centroid position-position time
correlation function is often used and then times another term. But the
velocity-velocity correlation function often use to get the spectrum in common
MD. And the centroids in CMD is a
analogy to the atoms in common MD. So can I use it for vibrational analysis?
And how can I do that? 

      Best wishes
                                              Qianfan Zhang
                                               2007-08-17