Exploration of Hardware and Software for the Ultra-High Speed Nonempirical Molecular Orbital Calculations

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Molecular orbital (MO) calculations are an important method for the material sciences as well as the exploration of new medicals, and hence become widely employed in chemical industries. Molecular orbital calculations require large CPU operations and auxiliary data-storage, both of which increase in their sizes in the order of the fourth power of the number of basis functions employed. Thus, MO calculations on such a large molecule as peptide is impossible to be carried out.In this research, we have explored a molecular orbital engine (MOE), namely a special computer or board tailored only for molecular orbital calculations, and new high-performance molecular orbital calculation softwares to be operated on that MOE.Our MOE uses MOE-LSI chips designed specially for ultra-high speed MO calculations, connected through IEEE1394 protocol to a personal computer. The MOE-LSI chip developed here boasts of 200 Mflops. Since five such MOE-LSIs connected with each other through PPRAM-Link are mounted on a board, total speed of a board becomes 1 Gflops. For the software to drive MOE-LSI board in molecular orbital calculations, we adopted the GAMESS ab initio molecular orbital calculation program package and have rewritten it for the ultra high-speed parallel calculations employing MOE boards developed here.