AM1*parameters for gold

作者:Kayi Hakan*
来源:Journal of Molecular Modeling, 2010, 16(5): 1029-1038.
DOI:10.1007/s00894-009-0613-z

摘要

We report the parameterisation of AM1* for gold. The basis set for gold contains 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, I and Au. The performance and typical errors of AM1* for gold are discussed.

  • 出版日期2010-5