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Calculation of current densities using gauge-including atomic orbitals.

Jonas Jusélius1, Dage Sundholm, Jürgen Gauss

  • 1Department of Chemistry, P.O. Box 55 (A.I. Virtasen Aukio 1), FIN-00014 University of Helsinki, Helsinki, Finland. jonas@chem.helsinki.fi

The Journal of Chemical Physics
|August 31, 2004
PubMed
Summary

This study introduces a new method for calculating magnetically induced current densities in molecules using gauge-including atomic orbitals. The approach allows for accurate computations at various theoretical levels, providing insights into molecular electronic structure and magnetic response.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Accurate calculation of magnetically induced current densities is crucial for understanding molecular electronic structure and magnetic properties.
  • Existing methods may have limitations in accuracy or applicability to larger systems.

Purpose of the Study:

  • To develop and present a novel method for calculating magnetically induced current densities.
  • To enable the implementation of this method within analytical derivative theory for various quantum chemical levels.
  • To demonstrate the method's applicability to a range of molecules, from small to large.

Main Methods:

  • Utilized gauge-including atomic orbitals within analytical derivative theory.
  • Implemented calculations at Hartree-Fock self-consistent-field (HF-SCF) and electron-correlated levels.

Related Experiment Videos

  • Computed first-order induced current densities using coupled-cluster methods (CCSD(T), CCSDT) and density-functional theory (DFT).

    • Main Results:

    • Successfully computed first-order current densities for molecules including CO2, benzene, ozone, porphin, and hexabenzocoronene.
    • Demonstrated the method's scalability to larger molecular systems.
    • Obtained quantitative values for induced ring currents in benzene, showing good agreement between HF-SCF and CCSD(T) levels.

    Conclusions:

    • The developed method provides a robust framework for calculating magnetically induced current densities.
    • The approach is versatile, applicable across different quantum chemical theories and molecular sizes.
    • The study highlights the importance of gauge invariance and charge-current conservation in these calculations.