Virtual Orbitals in Hartree–Fock Theory. II
- 1 March 1971
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 54 (5) , 1948-1951
- https://doi.org/10.1063/1.1675123
Abstract
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.Keywords
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