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. doi:10.1016/0009-2614(63)80049-4. 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.
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| 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. | |||||||||
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| Issue or Number: | 8 | |||||||||
| DOI: | 10.1016/0009-2614(63)80049-4 | |||||||||
| 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: | 15 Nov 2021 20:51 |
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