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AM1* parameters for cobalt and nickel

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Abstract

We report the parameterization of AM1* for the elements Co and Ni. The basis sets for both metals contain one set each of s-, p- and d-orbitals. AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, V, Cr, Co, Ni, Cu, Zn, Br, Zr, Mo and I. The performance and typical errors of AM1* are discussed for Co and Ni and compared with available NDDO Hamiltonians.

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Acknowledgments

This work was supported by the Deutsche Forschungsgemeinschaft by an individual grant (Cl85/17-1) and as part of GK312 “Homogeneous and Heterogeneous Electron Transfer” and SFB583 “Redox-Active Metal Complexes: Control of Reactivity via Molecular Architecture”. We thank Dr. Paul Winget, Dr. Bodo Martin, Dr. Cenk Selcuki, Dr. Matthias Hennemann and Anselm Horn for support with the parameterization database.

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Authors and Affiliations

  1. Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052, Erlangen, Germany

    Hakan Kayi & Timothy Clark

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  1. Hakan Kayi
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  2. Timothy Clark
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Correspondence to Timothy Clark.

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ESM 1

The values and the sources of the parameterization data. (PDF 780 kb)

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Kayi, H., Clark, T. AM1* parameters for cobalt and nickel. J Mol Model 16, 29–47 (2010). https://doi.org/10.1007/s00894-009-0503-4

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  • DOI: https://doi.org/10.1007/s00894-009-0503-4

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