AN INVESTIGATION OF 2 APPROACHES TO BASIN HOPPING MINIMIZATION FOR ATOMIC AND MOLECULAR CLUSTERS

We have carried out potential energy minimization searches for atomic and molecular clusters using two variants of the basin hopping strateg y. We find that the significant structures basin hopping (SSBH) perfor ms better than the raw structures basin hopping (RSBH) when both use o ptimized step sizes. The SSBH was able to locate previously-identified global minima for (LJ)(n) (n = 19, 30, 38) and (benzene)(n) (n = 6, 1 0) The (benzene)(14) cluster minimum presented here is a new result. ( C) 1998 Elsevier Science B.V. All rights reserved.