A density functional test on the interaction of H2 with Pt

A density functional test on the interaction of H2 with a platinum atom is presented in this work. The calculations are carried out using several exchange–correlation functionals to test their reliability for systems containing transition metal atoms. The main findings indicate that the j-averaged atomic energy splitting of platinum is very poorly described by DFT methods using pseudopotentials. Equilibrium geometries for the PtH2 system are well described by DFT. Interaction energies, however, become very large when they are compared with ab initio results.