Noncovalent Interactions from Models for the Møller–Plesset Adiabatic Connection

@article{Daas2021NoncovalentIF,
  title={Noncovalent Interactions from Models for the M{\o}ller–Plesset Adiabatic Connection},
  author={Timothy J Daas and Eduardo Fabiano and Fabio Della Sala and Paola Gori-Giorgi and Stefan Vuckovic},
  journal={The Journal of Physical Chemistry Letters},
  year={2021},
  volume={12},
  pages={4867 - 4875}
}
Given the omnipresence of noncovalent interactions (NCIs), their accurate simulations are of crucial importance across various scientific disciplines. Here we construct accurate models for the description of NCIs by an interpolation along the Møller–Plesset adiabatic connection (MP AC). Our interpolation approximates the correlation energy, by recovering MP2 at small coupling strengths and the correct large-coupling strength expansion of the MP AC, recently shown to be a functional of the… Expand

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