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Leveraging local MP2 to reduce basis set superposition errors: An efficient first-principles based force-field for

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  • 1Department of Chemistry and Biochemistry, University of Arkansas, Fayetteville, Arkansas 72701, USA.

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New pairwise additive potentials for carbon dioxide (CO2) were developed using the localized second-order Møller-Plesset perturbation theory (LMP2) method. These models accurately predict CO2 properties and enable efficient simulations.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Chemical physics

Background:

  • Developing accurate and efficient molecular models for carbon dioxide (CO2) is crucial for simulating its behavior.
  • Existing models may struggle with accuracy or computational cost, limiting their application in large-scale simulations.

Purpose of the Study:

  • To develop pairwise additive potential models for CO2 using advanced quantum chemical methods.
  • To evaluate the predictive capabilities of these models for various CO2 properties.
  • To assess the suitability of localized second-order Møller-Plesset perturbation theory (LMP2) for developing such models.

Main Methods:

  • Fitting pairwise additive potentials to gradients computed via the localized second-order Møller-Plesset perturbation theory (LMP2) method.
  • Utilizing adaptive force matching, with and without 3-body dispersion.
  • Comparing LMP2 with the standard second-order Møller-Plesset perturbation theory (MP2).

Main Results:

  • The developed CO2 models accurately predicted properties like density-temperature diagrams, diffusion constants, and radial distribution functions without experimental fitting.
  • Inclusion of a bond-bond coupling term proved essential for accurate vibrational spectra prediction.
  • LMP2 demonstrated superior performance over MP2, attributed to reduced basis set superposition error.

Conclusions:

  • Pairwise additive CO2 models developed with LMP2 offer a practical balance of accuracy and computational efficiency for microsecond timescale simulations.
  • LMP2 is recommended over MP2 for force matching when basis set superposition error is significant.