Journal of Molecular Modeling

, Volume 11, Issue 6, pp 439–456 | Cite as

AM1* parameters for aluminum, silicon, titanium and zirconium

  • Paul Winget
  • Timothy ClarkEmail author
Original Paper


Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements Al, Si, Ti and Zr. The basis sets for all four metals contain a set of d-orbitals. 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, Mo and Zr. Special attention was paid to reproducing homolytic and heterolytic bond-dissociation energies correctly. Such bond-energy data help to avoid eccentricities in the parameterization caused by inaccurate experimental heats of formation. The performance and typical errors of AM1* for the newly parameterized elements are discussed. Generally, the new method performs less well than established techniques for heats of formation but considerably better for the heats of reaction.


AM1* Parameterization Aluminum Silicon Titanium Zirconium Semiempirical MO-theory 

Supplementary material


894_2005_236_MOESM1_ESM.doc (680 kb)
(doc 696 KB)


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Copyright information

© Springer-Verlag 2005

Authors and Affiliations

  1. 1.Computer-Chemie-CentrumFriedrich-Alexander Universität Erlangen-NürnbergErlangenGermany

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