CaltechAUTHORS
Published June 1969 | Version public
Journal Article Metadata-only

Excited States of H_2O using improved virtual orbitals

Creators

  • 1. ROR icon Jet Propulsion Lab

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

Identifiers

Eprint ID
87790
Resolver ID
CaltechAUTHORS:20180711-194836521

Funding

NSF
GP-6965

Dates

Created
2018-07-12
Created from EPrint's datestamp field
Updated
2021-11-15
Created from EPrint's last_modified field

Caltech Custom Metadata

Other Numbering System Name
Arthur Amos Noyes Laboratory of Chemical Physics
Other Numbering System Identifier
3859