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Published November 15, 1969 | public
Journal Article

The proper treatment of off-diagonal Lagrange multipliers and coupling operators in self-consistent field equations


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.

Additional Information

© 1969 Published by Elsevier B.V. Received 12 September 1969. Partially supported by grants (GP-6965) and (GP-15423) from the National Science Foundation. Arthur Amos Noyes Laboratory of Chemical Physics Contribution No. 3940

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October 18, 2023