On Mar 1, 2011, at 7:08 , mohnish pandey wrote: > how to conserve the spin multiplicity of O2 molecule > during adsorption
all you can do is to keep the total magnetization of the system (O2+metal cluster) fixed to the value for O2 far from the metal cluster (e.g. 2 if the meta cluster has no spi polarization) P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222