Restricted active space spin-flip configuration interaction approach: theory, implementation and examples.

Abstract

A new formulation of the spin-flip (SF) method is presented. The electronic wave function is specified by the definition of an active space and through alpha-to-beta excitations from a Hartree-Fock reference. The method belongs to the restricted active space (RAS) family, where the CI expansion is restricted by classifying the molecular orbitals in three… (More)
DOI: 10.1039/b911513g

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