AM1*parameters for manganese and iron


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KAYI H., Clark T.

JOURNAL OF MOLECULAR MODELING, vol.16, no.6, pp.1109-1126, 2010 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 16 Issue: 6
  • Publication Date: 2010
  • Doi Number: 10.1007/s00894-009-0614-y
  • Journal Name: JOURNAL OF MOLECULAR MODELING
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1109-1126
  • Keywords: AM1*, Iron parameters, Manganese parameters, Semiempirical MO theory, EFFECTIVE CORE POTENTIALS, MOLECULAR CALCULATIONS, SEMIEMPIRICAL METHODS, PARAMETERS, OPTIMIZATION, DENSITY, ELEMENTS
  • Ankara University Affiliated: No

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.