A set of d-polarization functions for pseudo-potential basis sets of the main group elements AlBi and f-type polarization functions for Zn, Cd, Hg

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

doi:10.1016/0009-2614(93)89068-S

A set of d-polarization functions for pseudo-potential basis sets of the main group elements AlBi and f-type polarization functions for Zn, Cd, Hg

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

University of Marburg

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

894 Scopus citations

Abstract

A set of five-component d-type polarization functions has been optimized for the main group elements AlBi at the energetically lowest lying s²pⁿ electronic states for use with the effective core potentials of Hay and Wadt at the CISD level of theory. Also a set of f-type polarization functions is suggested for the elements Zn, Cd and Hg.

Original language	English
Pages (from-to)	237-240
Number of pages	4
Journal	Chemical Physics Letters
Volume	208
Issue number	3-4
DOIs	https://doi.org/10.1016/0009-2614(93)89068-S
State	Published - 11 Jun 1993
Externally published	Yes

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Höllwarth, A., Böhme, M., Dapprich, S., Ehlers, A. W., Gobbi, A., Jonas, V., Köhler, K. F., Stegmann, R., Veldkamp, A., & Frenking, G. (1993). A set of d-polarization functions for pseudo-potential basis sets of the main group elements AlBi and f-type polarization functions for Zn, Cd, Hg. Chemical Physics Letters, 208(3-4), 237-240. https://doi.org/10.1016/0009-2614(93)89068-S

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title = "A set of d-polarization functions for pseudo-potential basis sets of the main group elements AlBi and f-type polarization functions for Zn, Cd, Hg",

abstract = "A set of five-component d-type polarization functions has been optimized for the main group elements AlBi at the energetically lowest lying s2pn electronic states for use with the effective core potentials of Hay and Wadt at the CISD level of theory. Also a set of f-type polarization functions is suggested for the elements Zn, Cd and Hg.",

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

year = "1993",

month = jun,

day = "11",

doi = "10.1016/0009-2614(93)89068-S",

language = "英语",

volume = "208",

pages = "237--240",

journal = "Chemical Physics Letters",

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Höllwarth, A, Böhme, M, Dapprich, S, Ehlers, AW, Gobbi, A, Jonas, V, Köhler, KF, Stegmann, R, Veldkamp, A & Frenking, G 1993, 'A set of d-polarization functions for pseudo-potential basis sets of the main group elements AlBi and f-type polarization functions for Zn, Cd, Hg', Chemical Physics Letters, vol. 208, no. 3-4, pp. 237-240. https://doi.org/10.1016/0009-2614(93)89068-S

TY - JOUR

T1 - A set of d-polarization functions for pseudo-potential basis sets of the main group elements AlBi and f-type polarization functions for Zn, Cd, Hg

AU - Höllwarth, A.

AU - Böhme, M.

AU - Dapprich, S.

AU - Ehlers, A. W.

AU - Gobbi, A.

AU - Jonas, V.

AU - Köhler, K. F.

AU - Stegmann, R.

AU - Veldkamp, A.

AU - Frenking, G.

PY - 1993/6/11

Y1 - 1993/6/11

N2 - A set of five-component d-type polarization functions has been optimized for the main group elements AlBi at the energetically lowest lying s2pn electronic states for use with the effective core potentials of Hay and Wadt at the CISD level of theory. Also a set of f-type polarization functions is suggested for the elements Zn, Cd and Hg.

AB - A set of five-component d-type polarization functions has been optimized for the main group elements AlBi at the energetically lowest lying s2pn electronic states for use with the effective core potentials of Hay and Wadt at the CISD level of theory. Also a set of f-type polarization functions is suggested for the elements Zn, Cd and Hg.

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U2 - 10.1016/0009-2614(93)89068-S

DO - 10.1016/0009-2614(93)89068-S

M3 - 文章

AN - SCOPUS:43949164796

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VL - 208

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -

A set of d-polarization functions for pseudo-potential basis sets of the main group elements AlBi and f-type polarization functions for Zn, Cd, Hg

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