AM1*parameters for cobalt and nickel

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KAYI H., Clark T.

JOURNAL OF MOLECULAR MODELING, vol.16, no.1, pp.29-47, 2010 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 16 Issue: 1
  • Publication Date: 2010
  • Doi Number: 10.1007/s00894-009-0503-4
  • Journal Name: JOURNAL OF MOLECULAR MODELING
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.29-47
  • Keywords: AM1*, Cobalt parameters, Nickel parameters, Semiempirical MO-theory, EFFECTIVE CORE POTENTIALS, MOLECULAR CALCULATIONS, SEMIEMPIRICAL METHODS, PARAMETERS, OPTIMIZATION, ELEMENTS, DENSITY
  • Ankara University Affiliated: No

Abstract

We report the parameterization of AM1* for the elements Co and Ni. 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, Co, Ni, Cu, Zn, Br, Zr, Mo and I. The performance and typical errors of AM1* are discussed for Co and Ni and compared with available NDDO Hamiltonians.