Automatic Computation of Electronic Energies of Diatomic Molecules

抄録

A general method for computing electronic energies and wave functions of diatomic molecules is described and arranged in such a way that the processes of the computation are carried through systematically and fully automatically by an electronic computor. The number of electrons in the molecule concerned, values of the nuclear charges and symmetry properties of the molecule are the necessary informations. Symmetry adapted basic functions made up from molecular orbitals are automatically generated and the energy matrix involving them is calculated by using representation matrices of permutation groups.