AM1* parameters for cobalt and nickel

Hakan Kayi (1) , Timothy Clark (1)

1 Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials

We report the parameterization of AM1* for the elements Co and Ni. The basis sets for both metals contain one set each of and -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.

Mots clés: AM1; Cobalt parameters; Nickel parameters; Semiempirical MO-theory

Hakan Kayi, Timothy Clark. AM1* parameters for cobalt and nickel. Journal of Molecular Modeling, 2009, 16 (1), pp.29-47. ⟨10.1007/s00894-009-0503-4⟩. ⟨hal-00568326⟩