Kayi H, Clark T (2007)
Publication Status: Published
Publication Type: Journal article
Publication year: 2007
Publisher: Springer Verlag (Germany)
Book Volume: 13
Pages Range: 965-979
Journal Issue: 9
DOI: 10.1007/s00894-007-0214-7
Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements Cu and Zn. The basis sets for both metals contain a set of d-orbitals. The zinc parameterization uses a filled d-shell to give 12 valence electrons. Thus, AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, Cu, Zn, Zr and Mo. The performance and typical errors of AM1* are discussed for the newly parameterized elements.
APA:
Kayi, H., & Clark, T. (2007). AM1*parameters for copper and zinc. Journal of Molecular Modeling, 13(9), 965-979. https://dx.doi.org/10.1007/s00894-007-0214-7
MLA:
Kayi, Hakan, and Timothy Clark. "AM1*parameters for copper and zinc." Journal of Molecular Modeling 13.9 (2007): 965-979.
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