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Size Extensivity of the Coupled Cluster Energy

Consider the structure of the Cl Schrodinger equation (assuming intermediate normalization as well as normal-ordered and C operators), beginning from the linear ansatz of Eq. [32]  [Pg.95]

Left-projection of this equation by the reference determinant, 3 o leads to the energy equation. [Pg.95]

If canonical Hartree-Fock orbitals are chosen, the first term is zero by Bril-louin s theorem. [Pg.96]

The Cl coefficient equations are obtained by left-projection of Eq. [186] by excited determinants. For example, the equation from full Cl is [Pg.96]

The coupled cluster energy, on the other hand, does not suffer from this lack of size extensivity for two reasons (1) the amplitude equations in Eq. [50] are independent of the coupled cluster energy and (2) the Hausdorff expansion of the similarity-transformed Hamiltonian in Eq. [106], for example, guarantees that the only nonzero terms are those in which the Hamiltonian is con- [Pg.97]


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