ArticleACS omega2025
Computationally Efficient Yet Quantitatively Accurate Scaled MP2 Protocols for the Prediction of Weak Interaction Energies in Complex Biological Systems.
Article in ACS omega, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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4 authors.
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Abstract
In this study, we introduce a set of novel computational strategies based on second-order Mo̷ller-Plesset perturbation theory (MP2), enhanced through acceleration techniques, such as the resolution of the identity (RI). These approaches are further refined via spin-component scaling (SCS), following Grimme's methodology, and are specifically calibrated for the quantitatively accurate prediction of weak interaction energiesinteractions that play a critical role in biological systems. Among the developed methods, three variants exhibit outstanding performance, surpassing the accuracy of several state-of-the-art, nondynamical electronic structure techniques. Benchmarking against a comprehensive data set of 274 dimerization energies, computed at the CCSD-(T)/CBS level of theory, reveals that these models deliver quantitatively accurate interaction energies. In particular, the RIJCOSX-SCS-MP2
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