Development of Elongation Program for the Theoretical Control of Polymerization Reaction-Catalytic Reaction-Crystal Growth

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Recently, we have develop a novel method, the elongation method, to calculate the electronic structure of aperiodic polymers. In the present research project, we try to combine the elongation method with MOPAC program package. Then the geometry optimization is now possible in the elongation method with much shorter computer time.In additio to this, we further developed the elongation method to incorporate appropriately contributions from the frozen parts of the localized orbitals, that is, the finite number of atomic orbital basis approximation. Consequently, CPU time was found to be proportional to the length of polymers, and the elongation method has much advantage for the CPU time and the memory size than the conventional method.