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Öğe Computation of molecular integrals over Slater-type orbitals. III. Calculation of multicenter nuclear-attraction integrals using recurrence relations for overlap integrals(Elsevier Science Bv, 2000) Guseinov, Israfil Isa; Aydin, R; Mamedov, BAUsing recurrence relations for basic overlap integrals two- and three-center nuclear-attraction integrals are calculated for extremely large quantum numbers. The accuracy of the results is quite high for the principal quantum numbers of Slater functions and for the arbitrary values of internuclear distances and screening constants of atomic orbitals. (C) 2000 Elsevier Science B.V, All rights reserved.Öğe Computation of molecular integrals over Slater-type orbitals. IV. Calculation of multicenter electron-repulsion integrals using recurrence relations for overlap integrals(Elsevier Science Bv, 2000) Guseinov, Israfil Isa; Mamedov, BA; Aydin, RUsing formulas given by one of the authors [I.I. Guseinov, J. Mel. Struct. (Theochem) 417 (1997) 117], the multicenter electron-repulsion integrals with the arbitrary location and screening constants of Slater-type orbitals (STOs) are calculated for extremely large quantum numbers. Accuracy of the results is quite high for quantum numbers n, l and m of STOs. (C) 2000 Elsevier Science B.V. All rights reserved.Öğe Computation of multicenter overlap integrals with Slater-type orbitals using ??-ETOs(Springer, 2003) Guseinov, Israfil Isa; Aydin, R; Mamedov, BMulticenter overlap integrals appearing in the evaluation of multicenter-multielectron integrals of central and noncentral interaction potentials are calculated using complete orthonormal sets of Psi(alpha)-ETOs (alpha=1, 0, -1, -2, ...). The final results are expressed in terms of two-center overlap integrals between STOs. The convergence of the series is tested by calculating concrete cases for arbitrary quantum numbers, screening constants and location of STOs.
