TY - JOUR
T1 - On the transferability of relativistic pseudopotentials in density-functional calculations
T2 - AuH, AuCl, and Au 2
AU - Han, Young Kyu
AU - Hirao, Kimihiko
PY - 2000/7/14
Y1 - 2000/7/14
N2 - The ground-state Re, ωe, and De of Au2 are calculated using non-relativistic and scalar relativistic pseudopotentials (PP), which are compared with all-electron non-relativistic and Douglas-Kroll-Hess results, respectively, at ab initio and density-functional levels of theory. The correlation effects of electrons defined as a core part in the 'small-core' PPs are found be very small in both non-relativistic and relativistic all-electron calculations. The 'small-core' relativistic PPs can be used in density-functional calculations with little loss of accuracy, as well as non-relativistic PPs, for the ground states of AuH, AuCl, and Au2.
AB - The ground-state Re, ωe, and De of Au2 are calculated using non-relativistic and scalar relativistic pseudopotentials (PP), which are compared with all-electron non-relativistic and Douglas-Kroll-Hess results, respectively, at ab initio and density-functional levels of theory. The correlation effects of electrons defined as a core part in the 'small-core' PPs are found be very small in both non-relativistic and relativistic all-electron calculations. The 'small-core' relativistic PPs can be used in density-functional calculations with little loss of accuracy, as well as non-relativistic PPs, for the ground states of AuH, AuCl, and Au2.
UR - http://www.scopus.com/inward/record.url?scp=0000456987&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(00)00655-2
DO - 10.1016/S0009-2614(00)00655-2
M3 - Article
AN - SCOPUS:0000456987
SN - 0009-2614
VL - 324
SP - 453
EP - 458
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -