Patent ID: 8386193
Filing Date: 2013-02-26
Classification: G16C

Abstract:
1. A molecular orbital computing device for determining molecular electron states by an elongation method, the device comprising: a processor; a program that causes the processor to input structural data of a starting cluster which is a part of a targeted polymer whose electronic states are to be calculated; the program causes the processor to output a computational result; a storage that stores a transformation matrix Y the program causes the processor to compute a canonical molecular orbital by the atomic orbital basis of the starting cluster by a predetermined molecular orbital computation method; the program causes the processor to implement a localization process of transforming a canonical molecular orbital by an atomic orbital basis in the starting cluster into a regional localized molecular orbital, by using the formulas expressed by: where Y the program causes the processor to compute a molecular orbit of the starting cluster added with predetermined fragments by the elongation method by solving a Fock matrix based on the regional localized molecular orbit by a self-consistent field method, and replacing the starting cluster with the starting cluster added with the predetermined fragments as a new starting cluster in a case where the starting cluster added with the redetermined fragments is not a targeted polymer, and outputting the computed molecular orbit as the computation result in a case where the starting cluster added with the predetermined fragments is a targeted polymer.