Journal of Molecular Modeling

, Volume 16, Issue 5, pp 1029–1038 | Cite as

AM1* parameters for gold

Original Paper

Abstract

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.

Figure

AM1* (upper row) and PM6 (lower row) optimised structures of neutral gold clusters with four to nine atoms

Keywords

AM1* Gold parameters NDDO Semiempirical MO theory 

Supplementary material

894_2009_613_MOESM1_ESM.doc (246 kb)
Supplementary materialThe values and the sources of the parameterisation data (DOC 245 kb)

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Copyright information

© Springer-Verlag 2009

Authors and Affiliations

  1. 1.Computer-Chemie-Centrum and Interdisciplinary Center for Molecular MaterialsFriedrich-Alexander-Universität Erlangen-NürnbergErlangenGermany

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