A General Method for the Interpretation of Second Order Properties in Terms of Localised Orbitals

A general method is presented for the interpretation of second order properties in terms of localised orbitals. The method leads to a set of linear equations which is to be solved but whose dimension rapidly becomes a prohibitive factor for routine work. Three approximation schemes are proposed. The first one uses the maximalisation of intraorbital electronic repulsion integrals, which is the basic idea in localisation procedures; the cither two are based on the well known NDO‐principle. Copyright © 1979 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim

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