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

Goddard, William A., III and Dunning, Thom. H. and Hunt, William J. (1969) The proper treatment of off-diagonal Lagrange multipliers and coupling operators in self-consistent field equations. Chemical Physics Letters, 4 (5). pp. 231-234. ISSN 0009-2614. doi:10.1016/0009-2614(69)80170-3. https://resolver.caltech.edu/CaltechAUTHORS:20180712-121222509

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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1016/0009-2614(69)80170-3DOIArticle
https://www.sciencedirect.com/science/article/pii/0009261469801703PublisherArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
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
Funders:
Funding AgencyGrant Number
NSFGP-6965
NSFGP-15423
Alfred P. Sloan FoundationUNSPECIFIED
NSF Predoctoral FellowshipUNSPECIFIED
NDEA FellowshipUNSPECIFIED
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG0021
Arthur Amos Noyes Laboratory of Chemical Physics3940
Issue or Number:5
DOI:10.1016/0009-2614(69)80170-3
Record Number:CaltechAUTHORS:20180712-121222509
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20180712-121222509
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:87804
Collection:CaltechAUTHORS
Deposited By: Donna Wrublewski
Deposited On:12 Jul 2018 19:57
Last Modified:15 Nov 2021 20:52

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