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Geminal model chemistry II. Perturbative corrections.

Vitaly A Rassolov1, Feng Xu, Sophya Garashchuk

  • 1Department of Chemistry and Biochemistry, University of South Carolina, Columbia, South Carolina 29208, USA. rassolov@mail.chem.sc.edu

The Journal of Chemical Physics
|July 23, 2004
PubMed
Summary

This study introduces a chemical model using perturbative corrections to strongly orthogonal geminals (SOGs). The model shows good chemical accuracy and highlights dispersion interactions as key missing effects in SOG wave functions.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry

Background:

  • Strongly orthogonal geminals (SOGs) offer a promising wave function ansatz.
  • Perturbative corrections are often used to improve wave function accuracy.

Purpose of the Study:

  • Investigate the chemical accuracy of a model using perturbative corrections to SOG wave functions.
  • Assess the quality of the strong orthogonality approximation in geminals across various chemical systems.

Main Methods:

  • Developed a chemical model incorporating perturbative corrections to the product of singlet-type SOGs.
  • Employed the Epstein-Nesbet form of perturbation theory.
  • Applied the model to diverse chemical systems.

Main Results:

  • The proposed model demonstrates good overall chemical accuracy at a leading order of perturbation.

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  • The Epstein-Nesbet perturbation theory overcomes known shortcomings when used with an SOG-based reference Hamiltonian.
  • Dispersion interactions between geminals were identified as the primary missing effect in the reference wave functions.

    • Conclusions:

    • Strongly orthogonal geminals are well-suited for developing accurate chemical models.
    • Perturbative corrections significantly enhance the performance of SOG-based wave functions.
    • Further development should focus on incorporating inter-geminal dispersion interactions.