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SPOCK.CI: a multireference spin-orbit configuration interaction method for large molecules.

Martin Kleinschmidt1, Jörg Tatchen, Christel M Marian

  • 1Institute of Theoretical and Computational Chemistry, Heinrich Heine University, Universitätsstrasse 1, D-40225 Düsseldorf, Germany.

The Journal of Chemical Physics
|April 8, 2006
PubMed
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We introduce SPOCK.CI, a new computational tool for calculating spin-dependent molecular properties. This method accurately predicts phosphorescence rates, outperforming traditional approaches and agreeing well with experimental data.

Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Calculating spin-dependent properties in molecules is crucial for understanding phenomena like phosphorescence.
  • Traditional methods, such as quasidegenerate perturbation theory (QDPT), often exhibit slow convergence for second-order properties.
  • Accurate and efficient computational tools are needed for studying large molecules in ground and excited states.

Purpose of the Study:

  • To present SPOCK.CI, a novel selecting direct multireference spin-orbit configuration interaction (MRSOCI) program.
  • To incorporate spin-orbit interaction on par with electron correlation for accurate calculations.
  • To enable efficient and reliable computation of spin-dependent properties for large molecules.

Main Methods:

Related Experiment Videos

  • SPOCK.CI utilizes configuration state functions and extends existing DFT/MRCI codes.
  • Key features include fast coupling coefficient determination, a nonempirical spin-orbit Hamiltonian, and resolution-of-the-identity approximation.
  • An efficient multiroot Davidson diagonalization scheme is employed for the complex Hamiltonian matrix.

    • Main Results:

    • SPOCK.CI was tested on 4H-pyran-4-thione, dithiosuccinimide, and free-base porphin, focusing on phosphorescence rates.
    • The MRSOCI approach in SPOCK.CI demonstrated superiority over QDPT.
    • Results showed very good agreement with experimental findings for phosphorescence lifetimes.

    Conclusions:

    • SPOCK.CI provides an efficient and accurate method for calculating spin-dependent properties, including phosphorescence rates.
    • The MRSOCI approach is more reliable than QDPT for these types of calculations.
    • Large molecule calculations, up to the size of free-base porphin, are feasible on a single PC within reasonable timeframes.