AM1*parameters for copper and zinc

作者:Kayi Hakan; Clark Timothy*
来源:Journal of Molecular Modeling, 2007, 13(9): 965-979.
DOI:10.1007/s00894-007-0214-7

摘要

Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements Cu and Zn. The basis sets for both metals contain a set of d-orbitals. The zinc parameterization uses a filled d-shell to give 12 valence electrons. Thus, AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, Cu, Zn, Zr and Mo. The performance and typical errors of AM1* are discussed for the newly parameterized elements.

  • 出版日期2007-9