AM1* parameters for cobalt and nickel

Kayi H, Clark T (2010)

Publication Type: Journal article

Publication year: 2010

Journal

Journal of Molecular Modeling Springer Verlag (Germany)

Publisher: Springer Verlag (Germany)

Book Volume: 16

Pages Range: 29--47

Volume: 16

Issue: 1

Journal Issue: 1

DOI: 10.1007/s00894-009-0503-4

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.

Authors with CRIS profile

Timothy Clark Computer-Chemie-Centrum (CCC)

Additional Organisation(s)

Exzellenz-Cluster Engineering of Advanced Materials (EAM)

How to cite

APA:

Kayi, H., & Clark, T. (2010). AM1* parameters for cobalt and nickel. Journal of Molecular Modeling, 16(1), 29--47. https://doi.org/10.1007/s00894-009-0503-4

MLA:

Kayi, Hakan, and Timothy Clark. "AM1* parameters for cobalt and nickel." Journal of Molecular Modeling 16.1 (2010): 29--47.

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