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General implementation of the relativistic coupled-cluster method.

Huliyar S Nataraj1, Mihály Kállay, Lucas Visscher

  • 1Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, Budapest P. O. Box 91, H-1521 Hungary.

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A new computational code for relativistic coupled-cluster (CC) calculations has been developed. This advanced tool enhances the accuracy of ab initio relativistic quantum chemistry for atoms and molecules.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Relativistic Effects in Molecules

Background:

  • Accurate theoretical descriptions of heavy elements require relativistic quantum chemistry.
  • Coupled-cluster (CC) methods are essential for high-accuracy electron correlation.
  • Existing relativistic CC codes have limitations in scope and applicability.

Purpose of the Study:

  • To develop a general-order relativistic coupled-cluster (CC) code.
  • To enable accurate ab initio calculations for systems where relativistic effects are significant.
  • To provide a reliable tool for studying the electronic structure of heavy elements.

Main Methods:

  • Implementation of a general-order relativistic CC code using Kramers-paired molecular spinors.
  • Utilization of double group symmetry for computational efficiency.
  • Inclusion of the Dirac-Coulomb Hamiltonian and approximate relativistic Hamiltonians.
  • Application of iterative and perturbative single-reference CC methods with arbitrary excitations.
  • Development of a state-selective multi-reference CC ansatz.

Main Results:

  • Benchmark calculations on Group IVa element monoxides (e.g., PbO, SnO).
  • Analysis of total energies, bond lengths, and vibrational frequencies.
  • Demonstration of the impact of simultaneous relativistic and higher-order electron correlation effects.
  • Validation of the code's accuracy and reliability against literature data.

Conclusions:

  • The developed relativistic CC code significantly expands the capabilities of ab initio relativistic calculations.
  • The code offers improved accuracy and reliability compared to existing implementations.
  • It is applicable to a wide range of molecular and atomic systems, including those with heavy elements.