General SCF operator satisfying correct variational condition
- 1 August 1973
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 59 (3) , 1457-1462
- https://doi.org/10.1063/1.1680203
Abstract
We have shown that the correct variational equations for the general SCF orbitals are [Fi−Σj |ψj〉 〈 ψj |Gji] |ψi〉=0, where Gji=λjiFj+(1−λji)Fi; λji≠ 0 and how these may be combined into simple eigenvalue problems. In the course of discussions, we re-examined whether the coupling operators suggested previously are based on the correct variational conditions.Keywords
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