AM1*parameters for gold

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KAYI H.

JOURNAL OF MOLECULAR MODELING, vol.16, no.5, pp.1029-1038, 2010 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 16 Issue: 5
  • Publication Date: 2010
  • Doi Number: 10.1007/s00894-009-0613-z
  • Journal Name: JOURNAL OF MOLECULAR MODELING
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1029-1038
  • Keywords: AM1*, Gold parameters, NDDO, Semiempirical MO theory, EFFECTIVE CORE POTENTIALS, SEMIEMPIRICAL METHODS, MOLECULAR CALCULATIONS, OPTIMIZATION, PARAMETERS, CLUSTERS
  • Ankara University Affiliated: No

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.