AM1*parameters for palladium and silver

作者：Kayi Hakan; Clark Timothy^*

来源：Journal of Molecular Modeling, 2011, 17(10): 2585-2600.

DOI：10.1007/s00894-010-0940-0

• AM1*
• Palladium parameters
• Semiempirical MO theory
• Silver parameters

We report the parameterization of AM1* for the elements palladium and silver. 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, Mn, Fe, Co, Ni, Cu, Zn, Br, Zr, Mo, Pd, Ag, I and Au. The performance and typical errors of AM1* are discussed for Pd and Ag and compared with the PM6 Hamiltonian.

• 出版日期2011-10