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A Perturbative Super-CI Approach for Orbital Optimization in Two-Component Relativistic CASSCF.

Yang Guo1, Achintya Kumar Dutta2

  • 1Institute of Frontier Chemistry, School of Chemistry and Chemical Engineering, Shandong University, Qingdao, Shandong 266237, China.

Journal of Chemical Theory and Computation
|July 13, 2026
PubMed
Summary

A new orbital optimization method, perturbative Super-CI (Super-CIPT), enhances the two-component complete active space self-consistent field (2C-CASSCF) method. This approach accurately treats relativistic effects and static correlation for complex chemical systems.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Relativistic Effects

Background:

  • Accurate treatment of relativistic effects and static correlation is crucial in quantum chemistry.
  • Existing methods often struggle with simultaneous treatment of these phenomena.

Purpose of the Study:

  • To develop a novel orbital optimization approach for the two-component complete active space self-consistent field (2C-CASSCF) method.
  • To enable simultaneous treatment of relativistic effects and static correlation.
  • To improve the accuracy and efficiency of relativistic quantum chemistry calculations.

Main Methods:

  • Development of the perturbative Super-CI (Super-CIPT) orbital optimization approach.
  • Variationally optimizing spinor orbitals within the 2C-CASSCF framework.
  • Consistent incorporation of spin-orbit coupling (SOC) at the orbital level.

Main Results:

  • The Super-CIPT approach shows robust convergence and applicability to systems with strong SOC.
  • Inclusion of Gaunt or Breit terms yields high accuracy, with <2% errors for halogen atoms.
  • 2C-CASSCF outperforms conventional one-component CASSCF for spin-orbit splittings (SOSs) of p-block elements.

Conclusions:

  • 2C-CASSCF with Super-CIPT is established as a reliable and efficient method.
  • This approach is suitable for multireference relativistic quantum chemistry.
  • The method accurately predicts spin-orbit and ligand-field splittings.