| Literature DB >> 19468762 |
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.Entities:
Mesh:
Substances:
Year: 2009 PMID: 19468762 DOI: 10.1007/s00894-009-0503-4
Source DB: PubMed Journal: J Mol Model ISSN: 0948-5023 Impact factor: 1.810