CALCULATION OF 2-CENTER 2-ELECTRON INTEGRALS IN THE SLATER S,P,D-BASIS SET FOR THE ONO ELECTRON-ELECTRON POTENTIAL

This paper deals with the problem of extending semiempirical MNDO meth ods to compounds with d-elements. The problem is solved by estimating two-center hue-electron integrals (TTI) with the Ono potential modelin g interaction between two electrons in a molecule. A scheme for calcul ating TTI is suggested which uses the expansion of the Ono potential i n a series of pairwise products bf spherical harmonics centered on two atoms in the molecule. The scheme is stable and efficient for calcula tions in arbitrary Slater basis sets (including the s,p,d-basis set) a nd seems to be useful for development of NDDO methods.