I do not see an obvious impossibility to calculate the IR and Raman spectrum of a cluster made of metal elements. A cluster is not a metal, just treat it like a molecule. A metal is a periodic quasi-infinite crystal with zero gap between occupied and empty levels.
If the cluster has an open shell configuration , i.e., the HOMO is partiallly occupied, then it may not be possible to calculate IR and Raman with QE. However, if this were the case, the cluster would probably undergone a distortion (Jahn Teller effect) and will open a gap. Eduardo Menendez Proupin Departamento de Fisica, Facultad de Ciencias, Universidad de Chile URL: http://www.gnm.cl/emenendez “No cometerás actos impuros ni publicarás en revistas open-acces” On 10/27/15, Gul Rahman <[email protected]> wrote: > Dear All, > Is it possible to calculate the Raman and IR spectra of metallic clusters > with QE. I heard it is possible to calculate it for semiconductors, but not > for metallic. > Why QE is not able to calculate IR and Raman spectra of a metallic system. > Thanks, > Gul > > > -- > > > Dr. Gul Rahman > Assistant Professor, > Department of Physics, > Quaid-i-Azam University, > Islamabad, Pakistan > http://www.qau.edu.pk/profile.php?id=818020 > -
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