Can incremental expansions cope with high-order coupled-cluster contributions?

Hermann Stoll (1)

1 Theoretische Chemie [Stuttgart]

Local-correlation incremental expansions have been used for the evaluation of high-order coupled-cluster corrections to atomization energies, in exploratory calculations for small molecules. Expansion up to (at least) 3-body terms seems to be necessary in terms of localized orbitals, within the occupied space, while truncation after 2-body inter-atomic terms appears to be sufficient in the virtual space.

Mots clés: Physical Sciences

Hermann Stoll. Can incremental expansions cope with high-order coupled-cluster contributions?. Molecular Physics, 2010, 108 (03-04), pp.243-248. ⟨10.1080/00268970903313675⟩. ⟨hal-00580700⟩