AM1*parameters for cobalt and nickel

作者：Kayi Hakan; Clark Timothy^*

来源：Journal of Molecular Modeling, 2010, 16(1): 29-47.

DOI：10.1007/s00894-009-0503-4

• AM1*
• Cobalt parameters
• Nickel parameters
• Semiempirical MO-theory

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.

• 出版日期2010-1