Virtual Orbitals in Hartree–Fock Theory. II
Sigeru HuzinagaDepartment of Chemistry, The University of Alberta, Edmonton, Alberta, CanadaCatalina ArnauDepartment of Chemistry, The University of Alberta, Edmonton, Alberta, Canada
1971en
ABI
Аннотация
The nature of virtual orbitals in the Hartree–Fock theory is discussed. A practical proposal is made to obtain meaningful virtual orbitals in the molecular calculations at the level of Pariser–Parr–Pople-type and all-valence-electron-type approximations. It is achieved by adding appropriate operators to the original Hartree–Fock operator.
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