Patent ID: 8386193

Claim:
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 CMO RLMO for transforming an orbital to be transformed into a regional localized molecular orbital by a canonical molecular orbital basis, a transpose matrix C RO CMO+ of a matrix representing a canonical molecular orbital by a regional atomic orbital basis, and a transformation matrix U for erasing elements in an off-diagonal block in a density matrix D RO by the regional atomic orbital basis by a Jacobi method; 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: Y CMO RLMO =C RO CMO† U C AO RLMO =C AO CMO Y CMO RLMO where Y CMO RLMO is a transformation matrix for transforming into a regional localized molecular orbital by a canonical molecular orbital basis, C RO CMO+ is a transpose matrix of a matrix representing a canonical molecular orbital by a regional atomic orbital basis, U is a transformation matrix for erasing elements in an off-diagonal block in a density matrix D RO by the regional atomic orbital basis by a Jacobi method, C AO RLMO is a matrix representing a regional localized molecular orbital by the atomic orbital basis, and C AO CMO is a matrix representing the canonical molecular orbital by the atomic orbital basis, so that a frozen AO region, which is localized in such a manner that the phase of the orbital is increased on one end of the starting cluster, and an active AO region, which is localized in such a manner that the phase of the orbital is increased on the other end of the starting cluster, are created; and 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.