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A detailed analysis of error bounds for approximated coulombic integrals

โœ Scribed by Ermanno Gianinetti

Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
470 KB
Volume
43
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Upper and lower bounds for approximated coulombic integrals arc derived. Tite rentlting bounds are the best pssiiIe under the given condition+ The problem and its development has been given a transparent gcomctrial interpretation.

๐Ÿ“œ SIMILAR VOLUMES

On the use of a model function of Coulom
On the use of a model function of Coulomb hole approximation for evaluation of the Coulomb integrals in semiempirical SCF MO methods
โœ M.J. Filatov; I.L. Zilberberg; G.M. Zhidomirov ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 273 KB

In order to evaluate the Coulomb and exchange integrals in the semiempirical SCF MO methods over an spd-basis of orbitals, an approximation of the model function of the Coulomb hole is used. The procedure of calculating mono-and bicentric Coulomb integrals based on the properties of Fourier transfor