Benchmark studies for explicitly correlated perturbation- and coupled cluster theories

, , , und . Zeitschrift fur Phys. Chemie 224 (3-4): 493–511 (April 2010)


The recently developed explicitly correlated MP2-F12 and CCSD(T)-F12x (x = a,b) methods are reviewed. The explicit correlation treatment leads to a dramatic improvement of the basis set convergence. Extensive benchmarks for reaction energies, atomization energies, electron affinities, ionization potentials, equilibrium structures, vibrational frequencies, and intermolecular interaction energies are presented which show that for many molecular properties the intrinsic accuracy of the CCSD(T) method is already reached with double-zeta (VDZ-F12) basis sets, while triple-zeta (VTZ-F12) basis sets yield results that are very close to the complete basis set limit. The steep scaling of the MP2-F12 method with molecular size can be reduced by local approximations. This has made it possible to carry out MP2-F12 calculations for molecules with up to 100 atoms. The errors caused by the local domain approximation are largely removed by the explicitly correlated terms, which account for the neglected configurations in an approximate way. Extensions to LCCSD(T)-F12 are discussed and preliminary results for LCCSD-F12 are presented.

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