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Orthogonalization of overlapping orbitals by optimal polynomials. I. Polynomials constructed from spectral radii (1976)

Ra, Øystein

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 10 (1976), S. 5-20

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Inverses and inverse square roots of overlap matrices are approximated by polynomials constructed on the basis of an integral transform of the metric resolvent and Kublanovskaya's conformal mapping technique. Given reasonable upper and lower bounds for the support of the overlap matrix spectral distribution, the described expansions have significantly better convergence properties than the well known power series methods, yet retain the simplicity of these schemes.

Additional Material: 3 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560100103

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