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Construction of Optimal Basis Sets in Approximate Theories of the Electronic Structure of Molecules Weighted Löwdin Orthogonalization

Z.B. Maksic*
Organisch-chemisches Institut der Universität Heidelberg,
Z. Naturforsch.86t, 373-377 (1981);

[received February 3 1»81]

Properties of the weighted Löwdin orthogonalization procedure are thoroughly discussed. It is shown that its flexibility might be very useful in the construction of optimal truncated basis seta in approximate theories of the electronic structure of molecules and solids. The relevance of pairwise nonorthogonal ( hybrid ) basis functions is pointed out.

Introduction