Localized Orbitals for Polyatomic Systems. II. Open Shell Case

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Abstract
We present a generalization of the Adams—Gilbert approach for constructing localized Hartree—Fock (HF) orbitals from the closed shell single Slater determinant case to the case where one has several open shells of different symmetry in addition to closed shells of electrons. Our starting point is the open shell HF formalism discussed by Roothaan and Huzinaga. We then apply appropriate localization operators to construct the localized AG orbitals, and also develop the resulting equations in powers of the overlap. Finally, we present several perturbation‐iteration schemes for solving the open shell Adams—Gilbert equations, and comment on pseudopotential methods for construction of localized orbitals.
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