ON THE OPTIMIZATION OF EXPONENTS OF D-POLARIZATION AND F-POLARIZATION FUNCTIONS FOR 1ST ROW ATOMS

The theory of Kutzelnigg and Klopper, which introduces the interelectronic co-ordinates into the first order Moller Plesset wavefunction, requires diagonal matrix elements of the operators: {r12 x 1/r12 - 1} and {r12 x r12 . (del1 - del2)/4r12 + 3/4}. These are evaluated through completeness insertions, and used to obtain corrections to pair energies which vanish as the one-particle basis set becomes complete. We suggest optimising exponents of d and f polarisation functions to minimise these corrections, and have obtained 1d, 2d, 3d and 1f sets for B, C, N, O, F and Ne. These are compared with other sets reported in the literature.