Elongation Method Applied to Aperiodic Systems - Random Polypeptides, High Spin Alignment, Polymer in Solvent, and DNA

摘要

A theoretical method, which makes us possible to efficiently obtain the electronic states of random polymers by combining oligomers at a time, is proposed. This technique is developed at the both levels of semi-empirical method by incorporating it into MOPAC and ab initio method into GAMESS program packages. The reliability and the efficiency of this method are confirmed by applying mostly to aperiodic systems such as random polypeptides, open-shell system with spin helix, polythiophenes in solvent, and DNA.