Dear Users, I have a molecular species adsorbed on the surface of a big slab with 500+ atoms. Is it possible for me to compute the vibrational frequencies of only the surface layer atoms of the slab and the atoms of the adsorbed molecule?
Thank you. Regards FG
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
