SEARCH Articles Figures Tables Comparison Between Theory and Numerical Approach Density functional theory numerical illustration Hartree-Fock theory numerical Numerical Application of MO Theory Numerical Results and Approximate Theories Numerical calculations perturbation theory Numerical evaluations from theories Numerical examples of optimization theory Numerical modelling theory Numerical self-consistent field theory Perturbation theory numerical experimentation Scattering theory, numerical Scattering theory, numerical results