Relativistic four-component calculations of electronic g-tensors in the matrix Dirac–Kohn–Sham framework

Abstract

A relativistic four-component density functional approach based on the use of a restricted kinetically balanced basis (mDKS-RKB) is applied for calculations of electronic g-tensors. The reported approach includes spin-polarization using non-collinear spin-density exchange–correlation functionals in the unrestricted fashion. Benchmark relativistic calculations have been carried out for a few Mo and W complexes demonstrating reliability and efficiency of the implemented approach. The method provides an attractive alternative to existing approximate two-component methods with transformed Hamiltonians for relativistic calculations of electronic g-tensors of heavy-atom systems. In particular, no picture-change effects arise for property calculations.