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- W3159164482 abstract "Given the omnipresence of non-covalent 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 Moller-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 Hartree-Fock density. Our models are size consistent for fragments with non-degenerate ground states, have the same cost as double hybrids and require no dispersion corrections to capture NCIs accurately. These interpolations greatly reduce large MP2 errors for typical $pi$-stacking complexes (e.g., benzene-pyridine dimers) and for the L7 dataset. They are also competitive with state-of-the-art dispersion enhanced functionals and can even significantly outperform them for a variety of datasets, such as CT7 and L7." @default.
- W3159164482 created "2021-05-10" @default.
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- W3159164482 creator A5088590587 @default.
- W3159164482 date "2021-04-10" @default.
- W3159164482 modified "2023-09-26" @default.
- W3159164482 title "Noncovalent interactions from models for the M{o}ller-Plesset adiabatic connection" @default.
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