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 methods to compounds with d-elements. The problem is solved by estimating two-center hue-electron integrals (TTI) with the Ono potential modeling interaction between two electrons in a molecule. A scheme for calculating TTI is suggested which uses the expansion of the Ono potential in a series of pairwise products bf spherical harmonics centered on two atoms in the molecule. The scheme is stable and efficient for calculations in arbitrary Slater basis sets (including the s,p,d-basis set) and seems to be useful for development of NDDO methods.