Virtual Orbitals in Hartreendash;Fock Theory. II

摘要

The nature of virtual orbitals in the Hartreendash;Fock theory is discussed. A practical proposal is made to obtain meaningful virtual orbitals in the molecular calculations at the level of Pariserndash;Parrndash;Poplehyphen;type and allhyphen;valencehyphen;electronhyphen;type approximations. It is achieved by adding appropriate operators to the original Hartreendash;Fock operator.