Parallel Processing of Molecular Geometry Parameter Optimization by Extended Huckel Method–An Attempt of Simple Fast Generation of Molecular Structure –

Abstract

In order to have an initial molecular geometry simply and fast, we modified the extended Huckel method and developed a geometry optimize method using only total energy. The difference between calculated and observed values of small hydrocabon molecules is less than about 10%.Parallel processing of the extended Huckel is very efficient up to 8 PC-cluster system because the efficiency for the extended Huckel calculation of DNA(115 atoms and 286 dimension) is bigger than 90%.