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The orthogonality constrained basis set expansion method for treating off-diagonal lagrange multipliers in calculations of electronic wave functions

Hunt, W. J. and Dunning, T. H., Jr. and Goddard, W. A., III (1969) The orthogonality constrained basis set expansion method for treating off-diagonal lagrange multipliers in calculations of electronic wave functions. Chemical Physics Letters, 3 (8). pp. 606-610. ISSN 0009-2614. https://resolver.caltech.edu/CaltechAUTHORS:20180711-200628932

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Abstract

We propose an alternative to the coupling operator approach for the solution of the self-consistent field equations containing off-diagonal Lagrange multipliers. This method involves a transformation of the basis set after formation of the Hamiltonian matrices and leads to considerable simplification in the equations to be solved, reducing the homogeneous equations to pseudo-eigenvalue form. Typical results are reported for the lowest ^2A_1 state of H_2O^+ and the lowest ^3A_1 excited states of H_2O.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1016/0009-2614(69)85122-5DOIArticle
https://www.sciencedirect.com/science/article/pii/0009261469851225PublisherArticle
ORCID:
AuthorORCID
Goddard, W. A., III0000-0003-0097-5716
Additional Information:© 1969 Published by Elsevier B.V. Received 10 June 1969. Partially supported by a grant (GP-6965) from the National Science Foundation. Arthur Amos Noyes Laboratory of Chemical Physics Contribution No. 3868.
Funders:
Funding AgencyGrant Number
NSFGP-6965
Alfred P. Sloan FoundationUNSPECIFIED
NSF Predoctoral FellowshipUNSPECIFIED
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG0019
Arthur Amos Noyes Laboratory of Chemical Physics3868
Issue or Number:8
Record Number:CaltechAUTHORS:20180711-200628932
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20180711-200628932
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:87792
Collection:CaltechAUTHORS
Deposited By: Donna Wrublewski
Deposited On:12 Jul 2018 17:00
Last Modified:03 Oct 2019 19:59

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