Journal of Chemical Physics, Vol.115, No.21, 9667-9674, 2001
Inclusion of mean-field spin-orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties
An implementation of a two-component all-electron (jj/omega omega) treatment of both scalar and spin-orbit relativistic effects in the MOLFDIR program suite is presented. Relativity is accounted for by Douglas-Kroll transformed one-electron operators: scalar (spin-free) and so called mean-field spin-orbit terms. The interelectronic interaction is represented by the nonrelativistic Coulomb operator. High-level correlated calculations of properties of several systems (FO, ClO, Cl, O-2(+), O-2(-), Tl, and TlH) where spin-orbit effects play a dominant role are presented and compared with other data. Agreement with Dirac-Coulomb(-Gaunt) reference values is in general very good.