Calculation of Multi-Center Integrals for the Region of Moderate and Weak Overlap

Authors

ABDULHALİK KARABULUT
GÖKHAN BUDAK
LÜTFÜ DEMİR
NAGİF SEFTEROĞLU NABİYEV
YUSUF ŞAHİN

DOI

-

Abstract

In this study a general formula was established for multi-center integrals over Gaussian basis sets using the two-center expansion of nuclear attraction and electron repulsion potentials. The terms of the formula are the analytical functions of interatomic distances. Three kinds of integrals contained in these formulae can be evaluated analytically. In the presented method, unlike many other popular methods, the numerical integrations procedure is unnecessary since it does not contain the incomplete gamma function. A computer program was written and tested for various orbitals. The calculations show that the series converge very rapidly.

First Page

405

Last Page

418

Recommended Citation

KARABULUT, ABDULHALİK; BUDAK, GÖKHAN; DEMİR, LÜTFÜ; NABİYEV, NAGİF SEFTEROĞLU; and ŞAHİN, YUSUF (2001) "Calculation of Multi-Center Integrals for the Region of Moderate and Weak Overlap," Turkish Journal of Chemistry: Vol. 25: No. 4, Article 3. Available at: https://journals.tubitak.gov.tr/chem/vol25/iss4/3