AM1*parameters for copper and zinc


KAYI H., Clark T.

JOURNAL OF MOLECULAR MODELING, vol.13, no.9, pp.965-979, 2007 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 13 Issue: 9
  • Publication Date: 2007
  • Doi Number: 10.1007/s00894-007-0214-7
  • Journal Name: JOURNAL OF MOLECULAR MODELING
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.965-979
  • Keywords: AM1*, copper parameters, semiempirical MO-theory, zinc parameters, EFFECTIVE CORE POTENTIALS, GAUSSIAN-BASIS SETS, MOLECULAR-ORBITAL METHODS, COUPLED-CLUSTER SINGLES, TRANSITION-METAL ATOMS, SEMIEMPIRICAL METHODS, GROUND-STATES, ROW ATOMS, PARAMETERS, ENERGY
  • Ankara University Affiliated: No

Abstract

Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements Cu and Zn. The basis sets for both metals contain a set of d-orbitals. The zinc parameterization uses a filled d-shell to give 12 valence electrons. Thus, AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, Cu, Zn, Zr and Mo. The performance and typical errors of AM1* are discussed for the newly parameterized elements.