Coupled Cluster Single-Double and perturbative Triple (CCSD (T))

  • The CCSD(T) method is often called the “gold standard” of computational chemistry, because it is one of the most accurate methods applicable to reasonably large molecules. It is particularly useful for the description of noncovalent interactions where the inclusion of triple excitations is necessary for achieving a satisfactory accuracy. While it is widely used as a benchmark, the accuracy of CCSD(T) interaction energies has not been reliably quantified yet against more accurate calculations. 

Jan Ř ezać, Lucia Šimova, and Pavel Hobza,
Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, 166 10 Prague, Czech Republic.
Regional Center of Advanced Technologies and Materials, Department of Physical Chemistry, PalackýUniversity, 771 46 Olomouc, Czech Republic. 2012.