, Volume 83, Issue 1-2, pp 69-103

Orthogonally spin-adapted multi-reference Hilbert space coupled-cluster formalism: diagrammatic formulation

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Summary

The problem of spin-adaptation of the multi-reference (MR) coupled-cluster (CC) formalism, employing Jeziorski-Monkhorst ansatz, is addressed. The diagrammatic technique based on graphical methods of spin algebras is generalized to the MR case, so that both direct and coupling terms can be determined. Usefulness of this fully diagrammatic spin-adaptation approach is illustrated on a derivation of explicit expressions for the linear and bilinear coupling terms that are required in the special two-reference MR-CC theory involving singly and doubly excited states (MR-CCSD formalism). Results obtained with the diagrammatic approach are compared with those derived earlier using the algebraic technique and relative advantages of both procedures are compared.

To Prof. Klaus Ruedenberg at the occasion of his 70th anniversary