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Eliminating basis set superposition error (BSSE) in many-body expansion (MBE) significantly reduces errors and sensitivity to density functional theory (DFT) grid issues. This approach, combined with charge embedding, effectively mitigates self-interaction errors (SIE).

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Theoretical chemistry

Background:

  • Density functional theory (DFT) calculations are susceptible to integration grid and self-interaction errors (SIE).
  • Basis set superposition error (BSSE) is a known issue in many-body expansion (MBE), exacerbated by SIE.
  • These errors can cause divergence in DFT-based MBE.

Purpose of the Study:

  • To investigate the impact of BSSE on DFT-based MBE.
  • To demonstrate the effectiveness of counterpoise correction in mitigating BSSE and related errors.
  • To explore charge embedding as a strategy to address SIE in MBE.

Main Methods:

  • Application of counterpoise correction to eliminate BSSE.
  • Analysis of ion-water clusters using MBE.
  • Evaluation of charge embedding techniques.

Main Results:

  • Eliminating BSSE via counterpoise correction reduced MBE errors by over 50%.
  • BSSE mitigation also decreased the sensitivity of MBE to DFT grid errors.
  • Charge embedding effectively mitigated SIE when BSSE and grid errors were minimized.

Conclusions:

  • Counterpoise correction is crucial for accurate DFT-based MBE.
  • Minimizing BSSE and grid errors enables charge embedding to restore convergent MBE behavior.
  • Addressing BSSE and SIE is vital for reliable many-body expansion calculations.