A Caltech Library Service

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. doi:10.1016/0009-2614(69)80154-5.

Full text is not posted in this repository. Consult Related URLs below.

Use this Persistent URL to link to this item:


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
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.
Funding AgencyGrant Number
Other Numbering System:
Other Numbering System NameOther Numbering System ID
Arthur Amos Noyes Laboratory of Chemical Physics3859
Issue or Number:6
Record Number:CaltechAUTHORS:20180711-194836521
Persistent URL:
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:87790
Deposited By: Donna Wrublewski
Deposited On:12 Jul 2018 15:00
Last Modified:15 Nov 2021 20:51

Repository Staff Only: item control page