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.
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| 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. | |||||||||
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| 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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