A note on using alternative second-order models for the subproblems arising in barrier function methods for minimization

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

✍ M.J. Filatov; I.L. Zilberberg; G.M. Zhidomirov 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 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