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. https://resolver.caltech.edu/CaltechAUTHORS:20180712-121222509
Full text is not posted in this repository. Consult Related URLs below.
Use this Persistent URL to link to this item: https://resolver.caltech.edu/CaltechAUTHORS:20180712-121222509
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: |
| ||||||||||||
| ORCID: |
| ||||||||||||
| 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: |
| ||||||||||||
| Other Numbering System: |
| ||||||||||||
| Issue or Number: | 5 | ||||||||||||
| 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: | 03 Oct 2019 19:59 |
Repository Staff Only: item control page
