Application of spin-ratio scaled MP2 for the prediction of intermolecular interactions in chemical systems

Samuel Y.S. Tan, Luke Wylie, Ivan Begic, Dennis Tran, Ekaterina I. Izgorodina

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Accurate prediction of intermolecular interactions plays a pivotal role in many areas of chemistry and biology including (but not limited to) the design of pharmaceuticals, solid electrolytes and food additives. Here we present the application of the recently developed spin-ratio scaled MP2 method (termed SRS-MP2) to six different datasets covering a wide range of interaction types from strong hydrogen bonding to van der Waals dispersion and π-π stacking. The method achieves a remarkably low mean absolute error of 1.6 kJ mol-1 across all interaction types including semi-Coulombic systems such as organic ionic salts. The new SRS-MP2 method offers high level of accuracy for studying intermolecular interactions commonly found in molecular systems of chemical and biological relevance without the need for including additional terms in the formulation. This finding represents a new paradigm in the development of wavefunction-based methods for intermolecular interactions.

Original languageEnglish
Pages (from-to)28936-28942
Number of pages7
JournalPhysical Chemistry Chemical Physics
Issue number42
Publication statusPublished - 1 Jan 2017

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