Journal of Molecular Modeling

, Volume 16, Issue 6, pp 1109–1126 | Cite as

AM1* parameters for manganese and iron

Original Paper

Abstract

We report the parameterization of AM1* for the elements manganese and iron. The basis sets for both metals contain 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* are discussed for Mn and Fe, and are compared with available NDDO Hamiltonians.

Keywords

AM1* Iron parameters Manganese parameters Semiempirical MO theory 

Supplementary material

894_2009_614_MOESM1_ESM.doc (502 kb)
Supplementary MaterialValues and sources of parameterization data (DOC 502 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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