UniChem The state-of-the art molecular chemistry supercomputing environment

Earlier this year CSIRO, as the first and so far the only site in Australia, installed the UniChem(TM) package from Cray Research on its Cray Y-MP machine. UbiChem is an easy-to-use supercomputing environment for computational chemistry. The primary uses of UniChem's are in chemical, pharmaceutical, pertochemical and chemical physics research as well as in automotive, electronic or aerospace industries. UniChem is a distributed environment: a graphical user interface resides on a Silicon Graphics workstation and the computational part on Cray supercomputers. The computational part of UniChem consists of three high-performance, state of the art programs, each designed for the specific type of calculations. MNDO90, a semi-empirical program applicable to molecules containing up to approximately 500 atoms, developed at the University of Wuppertal, Germany. DGauss, an ab-initio densty functional program applicable to molecules and clusters containing up to approximately 200 atoms, developed at Cray Research. DGauss is well suited for metals, transition metals and inorganic systems. CADPAC, an ab-initio Hartree-Fock program developed at the University of Cambridge, applicable to systems containing up to 50 atoms. UniChem software environment from Cray Research, Inc. is a new product; the current version 1.1 was introduced on the market only a couple of months ago. CSIRO is the only institution in Australia that has the UniChem license. We will describe the UniChem in some detail and present the CSIRO experience with the software.