S. Faas et al., Regular approximated scalar relativistic correlated ab initio schemes: applications to rare gas dimers, MOLEC PHYS, 98(18), 2000, pp. 1467-1472
The ab initio scalar ZORA approach, which was previously tested within the
context of numerical and basis set SCF calculations, is generalized to incl
ude electron correlation. The technical details of the method are investiga
ted in calculations on the systems Ne-2, Ar-2, Kr-2 and Xe-2. For the weakl
y bonded rare gas dimers we calculated the bond lengths and well depths usi
ng the non-relativistic ZORA and scaled ZORA MP2 method. The relativistic e
ffect on the potential energy minimum, obtained with the most accurate meth
od (scaled ZORA) is shown to be very close to that of the Dirac-Fock MP2 me
thod.