AM1*parameters for gold

Creative Commons License

KAYI H.

JOURNAL OF MOLECULAR MODELING, cilt.16, sa.5, ss.1029-1038, 2010 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 16 Sayı: 5
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1007/s00894-009-0613-z
  • Dergi Adı: JOURNAL OF MOLECULAR MODELING
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1029-1038
  • Anahtar Kelimeler: AM1*, Gold parameters, NDDO, Semiempirical MO theory, EFFECTIVE CORE POTENTIALS, SEMIEMPIRICAL METHODS, MOLECULAR CALCULATIONS, OPTIMIZATION, PARAMETERS, CLUSTERS
  • Ankara Üniversitesi Adresli: Hayır

Özet

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.