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Generalized Møller-Plesset Partitioning in Multiconfiguration Perturbation Theory.

Masato Kobayashi1, Ágnes Szabados1, Hiromi Nakai1

  • 1Laboratory of Theoretical Chemistry, Institute of Chemistry, Eötvös University, H1518 Budapest POB 32, Hungary, Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo 169-8555, Japan, Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Okazaki 444-8585, Japan, and Research Institute for Science and Engineering (RISE), Waseda University, Tokyo 169-8555, Japan.

Journal of Chemical Theory and Computation
|December 1, 2015
PubMed
Summary

Two new perturbation theories (PT) are developed using multiconfiguration (MC) zero-order functions. These theories offer a generalized Møller-Plesset (MP) second-order correction for improved reference functions in quantum chemistry calculations.

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Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Perturbation theory (PT) is crucial for refining approximate solutions in quantum mechanics.
  • Multiconfiguration (MC) methods are essential for describing systems with strong electron correlation.
  • Existing multireference perturbation theories (MRPT) have limitations in computational efficiency and applicability.

Purpose of the Study:

  • To develop novel perturbation theories based on multiconfiguration zero-order functions.
  • To provide a generalized Møller-Plesset (MP) second-order correction applicable to various reference functions.
  • To establish a computationally feasible approach for electronic structure calculations.

Main Methods:

  • Development of two new perturbation theories utilizing biorthogonal vector sets.
  • Implementation using the full Fockian, leading to a nondiagonal zero-order resolvent matrix.
  • Assessment of performance using antisymmetric product of strongly orthogonal geminal (APSG) wave functions as reference.

Main Results:

  • The developed theories offer a simple, generalized second-order Møller-Plesset (MP) correction.
  • Computational cost is comparable to single-reference MP theory due to iterative Fockian inversion.
  • The theories are applicable to both complete and incomplete model spaces.

Conclusions:

  • The new perturbation theories provide a versatile tool for improving reference functions in quantum chemistry.
  • The approach offers a balance between accuracy and computational efficiency for electronic structure problems.
  • Further investigation into the relationship with existing multireference perturbation theory formalisms is warranted.