AM1* parameters for cobalt and nickel

H. Kayi, Tim Clark

Research output: Contribution to journalArticlepeer-review


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.
Original languageEnglish
Pages (from-to)29-47
Number of pages19
JournalJournal of Molecular Modeling
Publication statusPublished - 2009


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