AM1* parameters for gold

J Mol Model. 2010 May;16(5):1029-38. doi: 10.1007/s00894-009-0613-z. Epub 2009 Nov 13.

Abstract

We report the parameterization 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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Gold / chemistry*

Substances

  • Gold