Diagonalization of the Hartree–Fock Hamiltonian for Occupied States
- 15 June 1972
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 56 (12) , 5990-5992
- https://doi.org/10.1063/1.1677147
Abstract
A variational principle is found which implies that the Hartree‐Fock (HF) single‐particle Hamiltonian for occupied states is diagonal. The Brillouin condition is recovered by stipulating that the arbitrary unoccupied orbitals be orthogonal to the occupied ones. When it is further stipulated that the unoccupied orbitals be orthonormal, the HF equation for occupied states is determined uniquely and no off‐diagonal Lagrangian multipliers occur.Keywords
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