AM1*parameters for vanadium and chromium


KAYI H., Clark T.

JOURNAL OF MOLECULAR MODELING, vol.15, no.10, pp.1253-1269, 2009 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 15 Issue: 10
  • Publication Date: 2009
  • Doi Number: 10.1007/s00894-009-0489-y
  • Journal Name: JOURNAL OF MOLECULAR MODELING
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1253-1269
  • Keywords: AM1*, Chromium parameters, Semiempirical MO-theory, Vanadiumparameters, EFFECTIVE CORE POTENTIALS, MOLECULAR CALCULATIONS, SEMIEMPIRICAL METHODS, PARAMETERS, OPTIMIZATION, CATALYSTS, ELEMENTS, DENSITY
  • Ankara University Affiliated: No

Abstract

Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements V and Cr. 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, Cu, Zn, Br, Zr, Mo and I. The performance and typical errors of AM1* are discussed for V and Cr and compared with available NDDO Hamiltonians.