E-mail

E-mail a Wiley Online Library Link

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

Version of Record online: 11 JAN 2013 | DOI: 10.1002/cphc.201200850

Thumbnail image of graphical abstract

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.

Complete the form below and we will send an e-mail message containing a link to the selected article on your behalf

Required = Required Field

SEARCH