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A direct test of the validity of the use of pseudopotentials in molecules

Kahn, L. R. and Goddard, W. A., III (1968) A direct test of the validity of the use of pseudopotentials in molecules. Chemical Physics Letters, 2 (8). pp. 667-670. ISSN 0009-2614. https://resolver.caltech.edu/CaltechAUTHORS:20180711-153930192

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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1016/0009-2614(63)80049-4DOIArticle
https://www.sciencedirect.com/science/article/pii/0009261463800494PublisherArticle
ORCID:
AuthorORCID
Goddard, W. A., III0000-0003-0097-5716
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.
Funders:
Funding AgencyGrant Number
NSFGP-6965
Other Numbering System:
Other Numbering System NameOther Numbering System ID
Arthur Amos Noyes Laboratory of Chemical Physics3780
WAG0011
Issue or Number:8
Record Number:CaltechAUTHORS:20180711-153930192
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20180711-153930192
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:87778
Collection:CaltechAUTHORS
Deposited By: Donna Wrublewski
Deposited On:11 Jul 2018 22:54
Last Modified:03 Oct 2019 19:59

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