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Multireference second-order perturbation theory: how size consistent is "almost size consistent".

Jamie M Rintelman1, Ivana Adamovic, Sergey Varganov

  • 1Department of Chemistry and Ames Laboratory, US Department of Energy, Iowa State University, Ames, IA 50011, USA.

The Journal of Chemical Physics
|March 3, 2005
PubMed
Summary
This summary is machine-generated.

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Multireference second-order Moller-Plesset perturbation theory (MRMP2) can have significant size-consistency errors. These errors depend on calculation details like basis set size and active space, impacting computational chemistry accuracy.

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Size consistency is a crucial property for accurate quantum chemical methods.
  • Multireference perturbation theory methods are employed for systems with complex electronic structures.
  • The multireference second-order Moller-Plesset perturbation theory (MRMP2) method is a widely used approach.

Purpose of the Study:

  • To systematically investigate the deviation from size consistency in the MRMP2 method.
  • To identify the factors influencing size-consistency errors in MRMP2 calculations.
  • To assess the reliability of MRMP2 for systems requiring multireference treatment.

Main Methods:

  • Systematic computational study of MRMP2.
  • Utilizing supermolecule approach to evaluate size consistency.

Related Experiment Videos

  • Employing test cases like HF, F(2), and N(2) with stretched bonds.
  • Focusing on systems with well-defined multireference character.

    • Main Results:

    • Size-consistency errors in MRMP2 were found to be dependent on several factors.
    • Key factors include the number of monomers in supermolecule calculations.
    • The size of the basis set, number of correlated valence electrons, and active space also influence the error.

    Conclusions:

    • MRMP2 and other multireference perturbation theory methods can exhibit substantial size-consistency errors.
    • The magnitude of these errors is sensitive to the specific implementation of the perturbation theory.
    • Careful consideration of calculation parameters is necessary when using MRMP2 for accurate results.