Abstract
An algorithm is described for the calculation of quantum-chemical characteristics of molecules by the expanded Hückel method. The method for the calculation of the complete overlap matrix of Slater atomic orbitals of type ns, np, and nd was modified.
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Kagan, G.I., Kagan, G.M. & Fundyler, I.N. Algorithm for the calculation of the electronic structure of molecules by the expanded Hückel method. Theor Exp Chem 3, 254–257 (1967). https://doi.org/10.1007/BF01112376
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DOI: https://doi.org/10.1007/BF01112376