SEARCH Articles Figures Tables Antisymmetrized wave function, electronic structure calculations Calculation of molecular electronic wave functions and energies Coefficients of wave functions calculation Coulomb operator wave function calculations Coulombic repulsion wave function calculations Density functional theory wave function calculations Electronic structure wave-function calculations Exchange operator wave function calculations, functionals Extending the Wave Function Calculation Fock operator, wave function calculations Functionals, wave function calculations Functionals, wave function calculations Hamiltonian operator wave-function based calculations Hohenberg-Kohn theorem, wave function calculations Independent-particle model, wave function calculations Kohn-Sham theorem, wave function calculations Many-electron wave functions, electronic structure calculations Multiple-scattering theory wave function calculations Orbitals, wave-function calculations Reaction mechanisms wave-function calculations Self-repulsion energy, wave function calculations Variational calculations wave function expansion, correlation Wave Function Calculations and Density Functional Theory Wave-function calculations Hartree-Fock theory