Vuckovic Research Group has recently published an article in the Journal of Physical Chemistry Letters, entitled, "Møller–Plesset Adiabatic Connection Theory for Diverse Noncovalent Interactions".

For more infromation and to read the article: https://pubs.acs.org/doi/10.1021/acs.jpclett.5c01304

Abstract

Møller–Plesset adiabatic connection (MPAC) theory provides a powerful framework for constructing approximations to wave function-based correlation energy, enabling modeling of noncovalent interactions (NCIs) with near-CCSD(T) accuracy. We show that approximate MPAC functionals consistently outperform MP2 and dispersion-corrected DFT (DFT+DISP) across diverse systems, including charged and charge-transfer complexes. MPAC functionals operate holistically at the electronic level, require no heuristic dispersion corrections, and achieve near-chemical accuracy even for abnormal NCIs, cases where DFT+DISP errors exceed those of DFT. To further improve MPAC for abnormal cases without compromising overall performance, we introduce MPAC25, a simple two-parameter functional treating neutral and charged NCIs equally, as demonstrated on DES15K benchmarks. Overall, MPAC functionals effectively describe a wide range of NCIs, including those beyond the reach of other methods, representing a significant step toward predictive simulations of molecular interactions in complex environments and motivating further MPAC developments.