On the transferability of energy adjusted pseudopotentiais: a calibration study for XH4(X=C, Si, Ge, Sn, Pb)

The accuracy of recently published quasi-relativistic energy-adjusted pseudo-potentials for the main-group elements is tested in molecular calculations for spectroscopic constants and atomization energies of the group 14 tetrahydrides. Comparison with all-electron benchmark calculations, at the SCF level, and with experimental data, at the MR-ACPF level, reveals deviations of only 0·01 Å for bond lengths and 0·1 eV for atomization energies. In addition, the SCF dipole polarizabilities of Pb and PbH4 agree to better than 10% with reliable all-electron results.