Published December 1968
| public
Journal Article
A direct test of the validity of the use of pseudopotentials in molecules
- Creators
- Kahn, L. R.
-
Goddard, W. A., III
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
- Eprint ID
- 87778
- DOI
- 10.1016/0009-2614(63)80049-4
- Resolver ID
- CaltechAUTHORS:20180711-153930192
- GP-6965
- NSF
- Created
-
2018-07-11Created from EPrint's datestamp field
- Updated
-
2021-11-15Created from EPrint's last_modified field
- Other Numbering System Name
- WAG
- Other Numbering System Identifier
- 0011