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Regularized and Opposite Spin-Scaled Functionals from Møller-Plesset Adiabatic Connection─Higher Accuracy at Lower

Kimberly J Daas1, Derk P Kooi1,2, Nina C Peters1

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A new quantum chemistry method, c_osκ_os-SPL2, improves simulations of noncovalent interactions (NCIs). This approach offers high accuracy for molecular interactions, outperforming existing methods for specific complex systems.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry

Background:

  • Noncovalent interactions (NCIs) are fundamental to various scientific disciplines.
  • Accurate simulation of NCIs is crucial for advancing molecular modeling.

Purpose of the Study:

  • To develop an improved computational methodology for simulating noncovalent interactions.
  • To enhance the accuracy of quantum-chemical calculations for NCIs.

Main Methods:

  • A novel approach combining Møller-Plesset adiabatic connection (MP AC) interpolation with MP2 regularization and spin-scaling.
  • The resulting method is termed c_osκ_os-SPL2.
  • Computational scaling is N⁴.

Main Results:

  • The c_osκ_os-SPL2 method demonstrates superior accuracy for NCIs compared to individual component strategies.
  • It is computationally competitive with, and often outperforms, more expensive double hybrid methods for NCIs.
  • Exceptional accuracy was observed for anionic halogen-bonded complexes, exceeding standard dispersion-corrected DFT by 3-5 times.

Conclusions:

  • The c_osκ_os-SPL2 method provides a highly accurate and efficient approach for simulating noncovalent interactions.
  • This method offers significant advantages for studying systems like anionic halogen-bonded complexes.