On the transferability of relativistic pseudopotentials in density-functional calculations: AuH, AuCl, and Au-2

The ground-state R-e, omega(e), and D-e of Au-2 are calculated using non-re lativistic and scalar relativistic pseudopotentials (PP), which are compare d with all-electron non-relativistic and Douglas-Kroll-Hess results, respec tively, at ab initio and density-functional levels of theory. The correlati on effects of electrons defined as a core part in the 'small-core' PPs are found be very small in both of accuracy, as well as non-relativistic PPs, f or the ground states of AuH, AuCl, and Au-2. (C) 2000 Published by Elsevier Science B.V.