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

Abstract

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.

This paper is dedicated to Professor H. Preuss on the occasion of his retirement

This paper is dedicated to Professor H. Preuss on the occasion of his retirement

Notes

This paper is dedicated to Professor H. Preuss on the occasion of his retirement