Simplified multiconfiguration selfhyphen;consistent field theory for localized orbitals. III. Evaluation of operators and matrix elements

摘要

In this paper we continue our discussion of the simplified multiconfiguration selfhyphen;consistent field theories for localized fixed and fluctuating orbitals. We obtain explicit expressions for the various orbital operators and matrix elements of orbital operators and of the Hamiltonian that are necessary to utilize the theory for numerical calculations. In addition we indicate how the theory may be further simplified by a particular choice of localization potential.