AM1* parameters for manganese and iron

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 manganese and iron. 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, Mn, Fe, Co, Ni, Cu, Zn, Br, Zr, Mo, I and Au. The performance and typical errors of AM1* are discussed for Mn and Fe, and are compared with available NDDO Hamiltonians.

Mots clés: AM1; Iron parameters; Manganese parameters; Semiempirical MO theory

Hakan Kayi, Timothy Clark. AM1* parameters for manganese and iron. Journal of Molecular Modeling, 2009, 16 (6), pp.1109-1126. ⟨10.1007/s00894-009-0614-y⟩. ⟨hal-00568333⟩