Comparison of Variational and Perturbative Spin-Orbit Coupling within Two-Component CASSCF.

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.

Citation

Can Liao, Chad E Hoyer, Rahoul Banerjee Ghosh, Andrew J Jenkins, Stefan Knecht, Michael J Frisch, Xiaosong Li. Comparison of Variational and Perturbative Spin-Orbit Coupling within Two-Component CASSCF. The journal of physical chemistry. A. 2024 Mar 28;128(12):2498-2506

PMID: 38489510

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