Evaluation of core and core-valence correlation contributions using the incremental scheme

The recently proposed fully automated implementation of the incremental scheme has been extended to treat the core-core and core-valence correlation in an efficient way. It is demonstrated for a variety of test systems with different electronic structure such as PtCl2(NH3)2, the clusters Hg4 and Au8 as well as the amino acid cysteine, that chemical accuracy can be obtained for the core-core and the core-valence correlation effects at third-order of the incremental expansion. Furthermore it is shown for cysteine that the convergence towards the exact result of the proposed approach is not very sensitive with respect to the applied basis sets.