Journal of Chemical Physics, Vol.103, No.2, 663-675, 1995
A General Quantum-Chemical Approach to Study the Locally Perturbed Periodic-Systems - A New Development of the Ab-Initio Crystal Elongation Method
Keywords:ABINITIO HARTREE-FOCK;FROZEN MOLECULAR FRAGMENT;CLUSTER-SERIES MODEL;ELECTRONIC-STRUCTURES;SPACE APPROXIMATION;MAGNESIUM-OXIDE;GREEN-FUNCTION;SURFACE;ORBITALS;POLYMERS