On the use of a model function of Coulom
β
M.J. Filatov; I.L. Zilberberg; G.M. Zhidomirov
π
Article
π
1992
π
Elsevier Science
π
English
β 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