RELATIVISTIC ALL-ELECTRON AB-INITIO CALCULATIONS ON THE PLATINUM HYDRIDE MOLECULE

The results of relativistic self-consistent field, complete active space self-consistent field and multireference configuration interaction calculations for the platinum hydride molecule are presented, using the spin-free no-pair Hamiltonian in a basis set expansion. Spin-orbit interaction effects are taken into account in variational perturbation theory by using a spin-orbit operator derived from no-pair theory for the determination of spin-dependent integrals. Molecular properties are obtained at multireference configuration interaction and spin-orbit corrected levels of calculation and the results are compared to those of numerical Dirac-Hartree-Fock relativistic configuration interaction, and calculations making use of relativistic effective core potentials.