Explicitly correlated local MP2 and CC methods: DF-LMP2-F12, DF-LCCSD(T)-F12

The explicitly correlated coupled cluster methods as described in H.-J. Werner, Eliminating the domain error in local explicitly correlated second-order Møller-Plesset perturbation theory, J. Chem. Phys. 129, 101103 (2008); T. B. Adler, F. R. Manby, and H.-J. Werner, Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules, J. Chem. Phys. 130, 054106 (2009); T. B. Adler and H.-J. Werner, Local explicitly correlated coupled-cluster methods: Efficient removal of the basis set incompleteness and domain errors, J. Chem. Phys. 130, 241101 (2009); T. B. Adler and H.-J. Werner, An explicitly correlated local coupled-cluster method for calculations of large molecules close to the basis set limit, J. Chem. Phys. 135, 144117 (2011) are available for closed-shell cases (an open-shell implementation will follow soon). In these methods the errors of the local domain approximation are eliminated to a large extend, and the same accuracy as with the corresponding canonical methods can be achieved, even for molecules with 50-100 atoms.

molpro@molpro.net 2019-07-16