Hi all, I was wondering if anyone could tell me whether the eigenvectors that are printed out by the 'Vibra' program that comes with the SIESTA package are mass weighted. Reading through the code in 'vibrator.f' it seems as though the mass weighted eigenvectors are used to compute IR intensities, but that the program prints the not mass weighted eigenvectors. Just wanted to confirm this in case I'm missing something. Many thanks, and have a pleasant weekend,
Mike -- Michael R. C. Williams | | Ph.D. Candidate Yale University | | Department of Chemistry
