Efficient ab initio molecular-orbital approach to quasi-one-dimensional molecular crystals based on neighboring-interaction-localized molecular orbitals

To obtain electronic states in molecular crystals efficiently, a quantum chemical method that utilizes the localization technique for providing the corresponding orbitals is presented. This localization technique enables us to diagonalize the large matrix for the entire system by means of eigenvalue problems for small dimensions of the number of molecules. To confirm the reliability of this treatment, the electronic states provided by this method were compared with those provided by the tight-binding method for periodic systems.