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The incorporation of quadratic convergence into open-shell self-consistent field equations

Hunt, William J. and Goddard, William A., III and Dunning, Thom. H., Jr. (1970) The incorporation of quadratic convergence into open-shell self-consistent field equations. Chemical Physics Letters, 6 (3). pp. 147-151. ISSN 0009-2614. https://resolver.caltech.edu/CaltechAUTHORS:20180720-135500279

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Abstract

The quadratically convergent approach to solving the correct SCF equations for general open-shell systems (with orthogonal orbitals, i.e., multiconfiguration-SCF or Hartree-Fock) is derived and used to discuss other less complicated approaches. Representative calculations on He ^21[(1s) (2s)] and H_2O 2^1A_1 [(1a_1)^2 (2a_1)^2 (1b_1)^2 (1b^2)_2 (3a_1) (4a_1)] are reported.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1016/0009-2614(70)80202-0DOIArticle
https://www.sciencedirect.com/science/article/pii/0009261470802020PublisherArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1970 Published by Elsevier B.V. Received 4 May 1970. Supported in part by a grant (GP-15423) from the National Science Foundation. Arthur Amos Noyes Laboratory of Chemical Physics Contribution No. 4038
Funders:
Funding AgencyGrant Number
NSFGP-15423
NDEA FellowshipUNSPECIFIED
Alfred P. Sloan FoundationUNSPECIFIED
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG0026
Arthur Amos Noyes Laboratory of Chemical Physics4038
Issue or Number:3
Record Number:CaltechAUTHORS:20180720-135500279
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20180720-135500279
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:88076
Collection:CaltechAUTHORS
Deposited By: Donna Wrublewski
Deposited On:20 Jul 2018 21:11
Last Modified:03 Oct 2019 20:02

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