Robert Sedlak, Prof. Kevin E. Riley, Dr. Jan Řezáč, Dr. Michal Pitoňák and Prof. Pavel Hobza MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration ChemPhysChem 14
Accurate and cheap! The performance of the MP2.5 and MP2.X methods, tested on the S22, S66, X40, and other benchmark datasets is briefly reviewed. It is found that both methods produce highly accurate binding energies for the complexes contained in these data sets. Both methods also provide reliable potential energy curves for the complexes in the S66 set. For purposes of comparison MP2, SCS(MI)-MP2, and SCS(MI)-CCSD results are also provided.
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