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Excited States of H_2O using improved virtual orbitals

Hunt, William J. and Goddard, William A., III (1969) Excited States of H_2O using improved virtual orbitals. Chemical Physics Letters, 3 (6). pp. 414-418. ISSN 0009-2614. https://resolver.caltech.edu/CaltechAUTHORS:20180711-194836521

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Abstract

A technique for solving the Hartree-Fock equations is proposed which has the property that the virtual orbitals from the ground state wavefunction are variationally correct approximations to the self-consistent orbitals for the excited states. This allows a whole series of excited wavefunctions to be obtained from one calculation. This method was applied to a number of low-lying singlet and triplet excited states of H2O, and found to lead to good results.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1016/0009-2614(69)80154-5DOIArticle
https://www.sciencedirect.com/science/article/pii/0009261469801545PublisherArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1969 Published by Elsevier B.V. Received 13 May 1969. Partially supported by a grant (GP-6965) from the National Science Foundation. Arthur Amos Noyes Laboratory of Chemical Physics Contribution No. 3859. We wish to thank T.H. Dunning and D.G. Truhlar for helpful comments.
Funders:
Funding AgencyGrant Number
NSFGP-6965
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG0015
Arthur Amos Noyes Laboratory of Chemical Physics3859
Issue or Number:6
Record Number:CaltechAUTHORS:20180711-194836521
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20180711-194836521
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:87790
Collection:CaltechAUTHORS
Deposited By: Donna Wrublewski
Deposited On:12 Jul 2018 15:00
Last Modified:03 Oct 2019 19:59

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