ON THE EVALUATIONS OF FOUR-CENTER ELECTRONIC REPULSION INTEGRALS USING 1S GAUSSIAN AND 1s SLATER ATOMIC ORBITALS

JORGE PÉREZ; DANIEL ZACCARI; CARMINA ALTURRIA LANZARDO; ARNALDO SOLTERMAN; JUAN CESCO; FÉLIX ORTIZ

Metz

Conferencia; Molecular Electronic Structure 2018; 2018

Université de Lorraine

In our research group we have developed an approximate electronic molecular wave function using only 1s Gaussian and 1s Slater orbitals [1, 2]. This motivates our interest in Slater-Slater and Slater-Gaussian classes of integrals, both from the numerical and computing efficiency respectively [3, 4, 5, 6]. In this talk, we consider the algorithm presented in references [3] and [4]. A new series expansion is proposed as an alternative to the already published. The rational approximants given in [5] are used explicitly here for modeling the non oscillating part of the integrands, i.e. the like functions defined in [3, 4]. In effect, both kinds of integrals are studied with this approach. We show the properties and trends computing some pertinent examples.[1] J.C. Cesco, C.C. Denner, G.O. Giubergia, A.E. Rosso, J.E. Pérez, F.S. Ortiz, O.E. Taurian, R.H. Contreras, Journal of Computational Chemistry, Vol. 20, No. 6, 604-609 (1999).[2]J.E. Pérez, O.E. Taurian, J.C. Cesco, A.E. Rosso, C.C. Denner, C.J. Alturria Lanzardo, F.S.Ortiz, A. Bouferguene . Advances in Quantum Chemistry. Elsevier Inc. Academic Press, Vol. 67, Chapter 3, 55-64 (2013).[3] J. E. Pérez, J. C. Cesco, O. E. Taurian, F. S. Ortiz, A. E. Rosso, C. C. Denner, G. O. Giubergia. International Journal of Quantum Chemistry. Vol. 99, 70-79 (2004).[4] J. E. Pérez, J. C. Cesco, O. E. Taurian, F. S. Ortiz, A. E. Rosso, C. C. Denner, G. O. Giubergia. International Journal of Quantum Chemistry, Vol. 102, 1056 (2005).[5] J. C. Cesco, J. E. Pérez, C. C. Denner, G. O. Giubergia, A. E. Rosso. Applied Numerical Mathematics, Vol. 55, 173 (2005).[6] P. Hoggan, J.E. Perez, A. Bueferguene, Advances of Quantum Chemistry, Vol. 73, Chapter 6, 139-141, (2016).