Published June 1969
| public
Journal Article
Excited States of H_2O using improved virtual orbitals
- Creators
- Hunt, William J.
-
Goddard, William A., III
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.
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.Additional details
- Eprint ID
- 87790
- Resolver ID
- CaltechAUTHORS:20180711-194836521
- GP-6965
- NSF
- Created
-
2018-07-12Created from EPrint's datestamp field
- Updated
-
2021-11-15Created from EPrint's last_modified field
- Other Numbering System Name
- Arthur Amos Noyes Laboratory of Chemical Physics
- Other Numbering System Identifier
- 3859