Geometry optimization of atomic microclusters using inverse-power distance coordinates

Baker, Jon; Pulay, Peter
December 1996
Journal of Chemical Physics;12/22/1996, Vol. 105 Issue 24, p11100
Academic Journal
Using redundant inverse-power distance coordinates we present a series of optimizations on randomly generated argon clusters containing 12, 24, and 48 argon atoms. Our results clearly show that inverse distance coordinates perform significantly better for optimizing the geometries of atomic clusters than either Cartesian or natural/delocalized internal coordinates. The potential utility of these coordinates for global optimization is discussed.


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