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. doi:10.1016/0009-2614(69)85122-5. 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.
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| 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. | |||||||||
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| Issue or Number: | 8 | |||||||||
| DOI: | 10.1016/0009-2614(69)85122-5 | |||||||||
| 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: | 15 Nov 2021 20:51 |
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