Published December 1968
| Version public
Journal Article
A direct test of the validity of the use of pseudopotentials in molecules
Abstract
Unique and Hermitean pseudopotentials taken directly from ab initio calculations on Li atom have been applied to calculations on LiH and Li2. These results have been compared with the full electron ab initio solutions on LiH and Li2 in the first such direct test of the validity of the use of pseudopotentials in molecules and solids.
Additional Information
© 1968 Published by Elsevier B.V. Received 6 December 1968. Partially supported by a grant (GP-6965) from the National Science Foundation. Arthur Amos Noyes Laboratory of Chemical Physics Contribution No. 3780.Additional details
Identifiers
- Eprint ID
- 87778
- DOI
- 10.1016/0009-2614(63)80049-4
- Resolver ID
- CaltechAUTHORS:20180711-153930192
Related works
- Describes
- 10.1016/0009-2614(63)80049-4 (DOI)
Funding
- NSF
- GP-6965
Dates
- Created
-
2018-07-11Created from EPrint's datestamp field
- Updated
-
2021-11-15Created from EPrint's last_modified field