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A new computational method for electronic-structure studies of molecules and solids is presented. The key element in the new model -denoted the perturbed atoms in molecules and solids model -is the concept of a perturbed atom in a complex. The basic approximation of the new model is unrestricted Hartree Fock (UHF). The UHF orbitals are localized by the Edmiston-Ruedenberg procedure. The perturbed atoms are defined by distributing the orbitals among the nuclei in such a way that the sum of thedoi:10.1063/1.4818577 pmid:24028099 fatcat:wewszgodcnhf7eq4qkgwp3qzsy