Calculations on diatomic molecules with Slater-type orbital basis sets

Abstract

In this work, a general method of calculating multicenter integrals over Slater-type functions is presented and numerical calculations on diatomic molecules, H2 and N2, are carried out. Our results are then compared with those obtained with Gaussian-type functions. The method, which is essentially an addition theorem for Slater-type functions, is outlined and some of its mathematical and numerical properties are presented. As regards our numerical results, although such very small diatomics are of limited interest in chemistry, they are to be considered as the necessary step that will allow us to tune up the computational machinery. Furthermore, the conclusions drawn throughout this work will be used for more general algorithms which will allow us to treat efficiently more complicated systems, namely, three, four, and many more atomic systems. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 89–93, 1998