Kick: constraining a stochastic search procedure with molecular fragments.
An extension of the Kick program developed by Bera et al. (J Phys Chem A 2006, 110, 4287) is described in which chemically sensible molecular fragments are used in an automated stochastic search algorithm. This results in a vastly reduced region of the potential energy surface which can be explored very quickly. We present use of this modified algorithm to the search for low-lying isomers, and we present candidates for the global energy minimum, for a range of chemical systems. We highlight the usefulness of this procedure for exploring reactions of molecules with transition metal clusters and to the microsolvation of a small dipeptide.
Department of Chemistry, University of Adelaide, Adelaide, South Australia 5005.
Matthew A
MA
Addicoat
Gregory F
GF
Metha