Computation of Overlap, Kinetic and Nuclear Attraction Integrals by a Novel Method

Authors

GÖKHAN BUDAK
ABDULHALİK KARABULUT
LÜTFÜ DEMİR
NAGİF SEFTEROĞLU NABİYEV
YUSUF ŞAHİN

DOI

-

Abstract

A new way of computing overlap, kinetic and nuclear attraction integrals over Slater functions by means of optimized Gaussian expansion is proposed. This article is concerned with the construction of the general algorithm for evaluating the three integrals. These integral formulae presented in the form of a series whose terms are the analytical function of inter-atomic distances. In the present method, unlike many other popular methods, the numerical integration procedure is unnecessary since it does not contain the incomplete gamma function. The present scheme has been programmed in standard Fortran-77 and tested for various orbitals. The result of the calculation are compared with the literature data.

First Page

237

Last Page

248

Recommended Citation

BUDAK, GÖKHAN; KARABULUT, ABDULHALİK; DEMİR, LÜTFÜ; NABİYEV, NAGİF SEFTEROĞLU; and ŞAHİN, YUSUF (2001) "Computation of Overlap, Kinetic and Nuclear Attraction Integrals by a Novel Method," Turkish Journal of Physics: Vol. 25: No. 3, Article 8. Available at: https://journals.tubitak.gov.tr/physics/vol25/iss3/8