The pseudopotentials for Cu, Ag and Au
Posted: Tue Sep 17, 2013 4:24 pm
hi,
I note that the pseudopotential for Cu has the parameter of VRHFIN =Cu: d10p1, while that of Ag and Au is s1d10. Note that the valence state of Cu, Ag and Au is d10s1. What is the reason that Cu uses d10p1 and Ag/Au uses d10s1? Thanks for any suggestions.
I note that the pseudopotential for Cu has the parameter of VRHFIN =Cu: d10p1, while that of Ag and Au is s1d10. Note that the valence state of Cu, Ag and Au is d10s1. What is the reason that Cu uses d10p1 and Ag/Au uses d10s1? Thanks for any suggestions.