Abstract
AbstractIn the unitary‐group formulation of quantum chemistry, the spin‐projected, configuration‐state spaces of quantum chemistry are realized by the irreducible representation spaces (IRS) of the freeon unitary group U(n), where n is the number of freeon orbitals. The Pauli‐allowed IRS are labeled by the partitions [λ] = [2(N/2)−s, 12S], where N and S are the particle number and the spin, respectively. The generator‐state approach (GSA) to the unitary‐group formulation consists of (1) the construction of the overcomplete, nonorthonormal generator basis for each IRS; (2) the Lie‐algebraic computation of matrix elements over generator states; (3) the Moshinsky–Nagel construction of the complete, orthonormal Gel'fand basis in terms of the generator basis; and (4) the computation of matrix elements over Gel'fand states in terms of matrix elements over generator states.
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