A solid state approach to the electronic structure of molecules: Self-consistent pseudopotential calculation of O2

A first principles non-local pseudopotential method is used to solve the SCF equation for a molecule in the density functional approach. A superlattice technique is applied which allows an expansion of the molecular wavefunction in terms of a mixed basis set consisting of plane waves and localized orbitals. The efficiency of the method is demonstrated for the O₂ molecule.