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AM1* parameters for copper and zinc

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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.
Original languageEnglish
Pages (from-to)965-979
Number of pages15
JournalJournal of Molecular Modeling
Volume13
Issue number9
DOIs
Publication statusPublished - 2007

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