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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 108, 2010 - Issue 3-4: A Special Issue in Honour of Professor Hans-Joachim Werner
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Invited Articles

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

Pages 243-248 | Received 30 Jul 2009, Accepted 04 Sep 2009, Published online: 30 Sep 2009
 

Abstract

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) three-body terms seems to be necessary in terms of localized orbitals, within the occupied space, whereas truncation after two-body inter-atomic terms appears to be sufficient in the virtual space.

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