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R-8 Dispersion Interaction: Derivation and Application to the Effective Fragment Potential Method.

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This study introduces improved dispersion energy calculations in the effective fragment potential (EFP) method. The new isotropic dispersion (disp8) model enhances accuracy, while anisotropic disp8 shows promise but requires further refinement for short-range interactions.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Molecular modeling

Background:

  • Accurate calculation of dispersion forces is crucial for molecular simulations.
  • The effective fragment potential (EFP) method offers a computationally efficient approach to model intermolecular interactions.
  • Existing EFP models require refinement for precise description of dispersion energy contributions.

Purpose of the Study:

  • To derive and implement anisotropic and isotropic R-8 dispersion (disp8) contributions within the EFP framework.
  • To extend damping functions for disp8 and implement analytic gradients for the isotropic component.
  • To evaluate the accuracy of the new EFP disp8 model against symmetry-adapted perturbation theory (SAPT) benchmarks.

Main Methods:

  • Formulation of EFP with imaginary frequency-dependent Cartesian polarizability tensors.
  • Distribution of polarizability tensors at localized molecular orbital (LMO) centroids.
  • Derivation and implementation of origin-shifting transformations for polarizability tensors.
  • Development of analytic gradients for isotropic disp8.
  • Extension of intermolecular overlap-based and Tang-Toennies damping functions.

Main Results:

  • Isotropic disp8 improves agreement with SAPT benchmarks, reducing mean absolute errors (MAEs).
  • Anisotropic disp8 enhances accuracy but can overbind at short ranges (overlap > 0.1).
  • The new EFP dispersion model with isotropic disp8 shows good curvature and agreement with SAPT around equilibrium.
  • Overlap-based damping functions outperform Tang-Toennies but still require improvement for short-range screening.

Conclusions:

  • The developed EFP disp8 model, particularly the isotropic component, offers a significant improvement in calculating dispersion energies.
  • Further development is needed to address the overestimation of dispersion interactions at short ranges for both isotropic and anisotropic components.
  • The study provides a more accurate and refined approach for modeling dispersion forces in molecular systems using the EFP method.