The proper treatment of off-diagonal Lagrange multipliers and coupling operators in self-consistent field equations
William A. Goddard III, Thom H. Dunning Jr., William J. Hunt
1969Chem. Phys. Lett., 4(5), 231-23471cited
Abstract
We show that past treatments of the off-diagonal Lagrange multipliers or coupling operators in the self-consistent field equations for open-shell systems and in the multi-configuration SCF equations are incomplete. In addition, we obtain the complete variational equations and show how these may be combined into one simple eigenvalue problem which is solved for all orbitals.
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III, W. A. G., Jr., T. H. D., & Hunt, W. J. (1969). The proper treatment of off-diagonal Lagrange multipliers and coupling operators in self-consistent field equations. *Chem. Phys. Lett.*, *4*(5), 231-234. https://doi.org/10.1016/0009-2614(69)80170-3