posted on 2024-03-15, 19:13authored byCan Liao, Chad E. Hoyer, Rahoul Banerjee Ghosh, Andrew J. Jenkins, Stefan Knecht, Michael J. Frisch, Xiaosong Li
The
modeling of spin–orbit coupling (SOC) remains a challenge
in computational chemistry due to the high computational cost. With
the rising popularity of spin-driven processes and f-block metals
in chemistry and materials science, it is incumbent on the community
to develop accurate multiconfigurational SOC methods that scale to
large systems and understand the limits of different treatments of
SOC. Herein, we introduce an implementation of perturbative SOC in
scalar-relativistic two-component CASSCF (srX2C-CASSCF-SO). Perspectives
on the limitations and accuracy of srX2C-CASSCF-SO are presented via
benchmark calculations.