On Wednesday 26 December 2007 03:31, Clark Lee wrote: > How can i obtain a vibrational spectra (e.g. water on Pd) from ab initio > molecular dynamics simulations on the basis of the velocity-velocity > correlation functions.
do you want to know about the method or about a code doing this? for the former, look for a paper by Jorge Kohanoff, 1992 I think. For the latter: there is no tool in Q-E performing this task; you have to write a small piece of code Paolo -- Paolo Giannozzi, Democritos and Udine University
