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Coupled-cluster method for open-shell heavy-element systems with spin-orbit coupling.

Zhanli Cao1, Fan Wang1, Mingli Yang1

  • 1Institute of Atomic and Molecular Physics, Key Laboratory of High Energy Density Physics and Technology, Ministry of Education, Sichuan University, Chengdu 610065, People's Republic of China.

The Journal of Chemical Physics
|April 10, 2017
PubMed
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This study extends the spin-orbit coupling configuration interaction (SOC-CC) method to open-shell systems, achieving accurate results for atoms and molecules using the SOC-coupled cluster singles and doubles with perturbative triples (SOC-CCSD(T)) approach.

Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Relativistic Quantum Mechanics

Background:

  • Accurate theoretical treatment of electron correlation and relativistic effects is crucial for understanding molecular properties.
  • Existing methods for spin-orbit coupling (SOC) in coupled-cluster (CC) theory were primarily developed for closed-shell systems.

Purpose of the Study:

  • To extend the post-self-consistent field spin-orbit coupling in coupled-cluster (SOC-CC) approach to spatially non-degenerate open-shell systems.
  • To implement and assess the accuracy of the open-shell SOC-CC method, including singles and doubles (CCSD) and CCSD with perturbative triples (CCSD(T)) levels.

Main Methods:

  • Development and implementation of an unrestricted Hartree-Fock reference determinant for open-shell SOC-CC calculations.
  • Application of the open-shell SOC-CC approach using relativistic effective core potentials.

Related Experiment Videos

  • Calculation of dissociation energies for molecules containing heavy elements using SOC-CC and scalar-relativistic CCSD(T) methods.

    • Main Results:

    • The open-shell SOC-CC approach, particularly SOC-CCSD(T), provides accurate results for open-shell atoms and molecules with various electronic configurations.
    • The SOC-CCSD(T) method yields reliable dissociation energies for closed-shell molecules with heavy IIIA or VIIA atoms.
    • Scalar-relativistic CCSD(T) offers reasonable dissociation energies for 5th-row elements, with increasing errors for 6th-row elements.

    Conclusions:

    • The developed open-shell SOC-CC method is a valuable tool for accurate electronic structure calculations of open-shell systems.
    • The SOC-CCSD(T) approach is highly accurate for determining molecular properties involving heavy elements.
    • The study highlights the importance of relativistic effects and electron correlation in accurate quantum chemical calculations.