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Abstract. An approximate linear combination of orthogonalized atomic orbitals (LCOAO) all-valence electrons theory is described, based on a previously suggested partitioning of the Fock operator. Kinetic energy and penetration terms are evaluated explicitly in a Lwdin OAO basis, while two-electron repulsion terms are treated according to the conventional neglect of differential overlap (NDO) approximation...
Keywords:
ALL-VALENCE ELECTRONS MO THEORY AO ORTHOGONALIZATION EFFECTS ALTERNANT HYDROCARBON PAIRING SYMMETRY ELECTRONIC TRANSITIONS MAGNETIC CIRCULAR DICHROISM
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