An exponential multireference wave-function Ansatz

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Abstract
An exponential multireference wave-function Ansatz is formulated. In accordance with the state universal coupled-clusterAnsatz of Jeziorski and Monkhorst [Phys. Rev. A24, 1668 (1981)] the approach uses a reference specific cluster operator. In order to achieve state selectiveness the excitation- and reference-related amplitude indexing of the state universal Ansatz is replaced by an indexing which is based on excited determinants. There is no reference determinant playing a particular role. The approach is size consistent, coincides with traditional single-reference coupled cluster if applied to a single-reference, and converges to full configuration interaction with an increasing cluster operator excitation level. Initial applications on Be H 2 , C H 2 , Li 2 , and n H 2 are reported.