A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu

A. W. Ehlers; M. Böhme; S. Dapprich; A. Gobbi; A. Höllwarth; V. Jonas; K. F. Köhler; R. Stegmann; A. Veldkamp; G. Frenking

doi:10.1016/0009-2614(93)80086-5

A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu

A. W. Ehlers, M. Böhme, S. Dapprich, A. Gobbi, A. Höllwarth, V. Jonas, K. F. Köhler, R. Stegmann, A. Veldkamp, G. Frenking

University of Marburg

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

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Abstract

A Set of seven-component f-type polarization functions has been optimized for use with the pseudo-potentials of Hay and Wadt at the CISD level of theory for the transition metals ScCu, YAg, LaAu in the energetically lowest-lying s¹ dⁿ electronic state.

Original language	English
Pages (from-to)	111-114
Number of pages	4
Journal	Chemical Physics Letters
Volume	208
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(93)80086-5
State	Published - 4 Jun 1993
Externally published	Yes

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title = "A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu",

abstract = "A Set of seven-component f-type polarization functions has been optimized for use with the pseudo-potentials of Hay and Wadt at the CISD level of theory for the transition metals ScCu, YAg, LaAu in the energetically lowest-lying s1 dn electronic state.",

author = "Ehlers, {A. W.} and M. B{\"o}hme and S. Dapprich and A. Gobbi and A. H{\"o}llwarth and V. Jonas and K{\"o}hler, {K. F.} and R. Stegmann and A. Veldkamp and G. Frenking",

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T1 - A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu

AU - Ehlers, A. W.

AU - Böhme, M.

AU - Dapprich, S.

AU - Gobbi, A.

AU - Höllwarth, A.

AU - Jonas, V.

AU - Köhler, K. F.

AU - Stegmann, R.

AU - Veldkamp, A.

AU - Frenking, G.

PY - 1993/6/4

Y1 - 1993/6/4

N2 - A Set of seven-component f-type polarization functions has been optimized for use with the pseudo-potentials of Hay and Wadt at the CISD level of theory for the transition metals ScCu, YAg, LaAu in the energetically lowest-lying s1 dn electronic state.

AB - A Set of seven-component f-type polarization functions has been optimized for use with the pseudo-potentials of Hay and Wadt at the CISD level of theory for the transition metals ScCu, YAg, LaAu in the energetically lowest-lying s1 dn electronic state.

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DO - 10.1016/0009-2614(93)80086-5

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VL - 208

SP - 111

EP - 114

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

ER -

A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu

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