Abstract: | Ground state single determinant LCAO-MO-SCF wave functions, using a large contracted Gaussian basis set (6s, 2p, 1d/3s, 1p), have been computed for the 9 electron molecular systems of CH3 and NH . The minimum energies obtained using Roothaan's open shell SCF procedure for the planar equilibrium geometries were ?39.5703 Hartree for CH3 and ?55.8945 Hartree for NH . Additional properties such as electron populations and multiple moments were calculated from the planar wave functions. |