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On the use of a model function of Coulomb hole approximation for evaluation of the Coulomb integrals in semiempirical SCF MO methods

✍ Scribed by M.J. Filatov; I.L. Zilberberg; G.M. Zhidomirov

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
273 KB
Volume
73
Category
Article
ISSN
0010-4655

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✦ Synopsis

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 transform is developed.

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