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New translation method for STOs and its application to calculation of overlap integrals

โœ Scribed by Valerio Magnasco; Arnaldo Rapallo; Massimo Casanova

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
175 KB
Volume
73
Category
Article
ISSN
0020-7608

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โœฆ Synopsis

A new translation method for Slater-type orbitals STOs is proposed involving exact translation of the regular solid harmonic part of the orbital followed by the series expansion of the residual spherical part in powers of the radial variable. The method is positively tested in the case of the overlap integral, showing good rate of convergence and great numerical stability under wide changes in the relevant molecular parameters.

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The multicenter charge-density expansion coefficients [I. I. Guseinov, J Mol Struct (Theochem) 417, 117 (1997)] appearing in the molecular integrals with an arbitrary multielectron operator were calculated for extremely large quantum numbers of Slater-type orbitals (STOs). As an example, using compu

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