Michael, Have you checked the list archives for that? I seem to recall a discussion on this a few years ago.
Marcos On Fri, Jan 14, 2011 at 6:34 PM, Michael R. C. Williams < [email protected]> wrote: > 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 > >
