SEMIEMPIRICAL CALCULATION OF 2-ELECTRON INTEGRALS USING BIPOLAR EXPANSION OF THE OHNO POTENTIAL

Bipolar expansion of the Ohno potential as a method of calculating two -center Coulomb integrals that appear in the NDDD approximation is gen eralized to one-center two-electron integrals. A unified semiempirical scheme is suggested for estimating two-electron interactions in molec ules. This scheme can be readily extended to arbitrary Slater basis se ts (including the s,p,d-orbitals) and involves no a priori data on the valent states of atoms. lit this work, the scheme is employed to exte nd the semiempirical PM3 method to the s,p,d-basis set. The efficiency of the method is proven by test calculations of 24 chromium compounds (pi-complexes, carbonyls, isocyanides, etc.).