Local-MP2 electron correlation method for nonconducting crystals.

摘要: Rigorous methods for the post-HF (HF—Hartree–Fock) determination of correlation corrections crystalline solids are currently being developed following different strategies. The CRYSTAL program in Torino and Daresbury provides accurate HF solutions periodic systems a basis set Gaussian type functions; insulators, occupied manifold can be represented as an antisymmetrized product well localized Wannier functions. This makes possible extension to nonconducting crystals local linear scaling On techniques successfully efficiently implemented Stuttgart’s MOLPRO program. These exploit fact that dynamic electron effects between remote parts molecule (manifesting dispersive interactions intermolecular perturbation theory) decay inverse sixth power distance R these fragments, is, much more quickly than Coulomb treated already at level. Translational symmetr...