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

L. R. Kahn; W. A. Goddard

doi:10.1016/0009-2614(63)80049-4

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

L. R. Kahn
, W. A. Goddard

California Institute of Technology

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	667-670
Number of pages	4
Journal	Chemical Physics Letters
Volume	2
Issue number	8
DOIs	https://doi.org/10.1016/0009-2614(63)80049-4
Publication status	Published - 1 Jan 1968
Externally published	Yes

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title = "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.",

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AU - Goddard, W. A.

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N2 - 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.

AB - 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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U2 - 10.1016/0009-2614(63)80049-4

DO - 10.1016/0009-2614(63)80049-4

M3 - Article

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VL - 2

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EP - 670

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 8

ER -

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

Abstract

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