6533b824fe1ef96bd1280951

RESEARCH PRODUCT

Size-consistent single-reference methods for electronic correlation: a unified formulation through intermediate hamiltonian theory

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Using the intermediate hamiltonian theory as a unique conceptual frame and the technique of CI matrix dressing, a wide series of single-reference methods for the treatment of the ground state correlation are reviewed, compared, and sometimes improved. These methods range from independent excitation approximation (the very next step beyond MP2) to coupled cluster, going through the so-called electron pair approximations and the (SC)2CI formalism. A hierarchy of these methods can be established according to two criteria: These formulations in terms of diagonalizations of dressed CI matrices avoid convergence problems, but their main advantage is their flexibility, since they apply to multi-reference SDCI spaces as well as to SDCI spaces. The use of a common frame allows one to propose consistent combinations of methods of various costs for the treatment of various parts of the correlation energy.