Patent Document ID: 20080059549
Application ID: 11663945
Patent Flag: 0

Claim One:
1. A molecular orbital computing device by an elongation method for determining molecular electron states by the elongation method, the device comprising: a regional localization computing section for implementing a localization process of transforming a canonical molecular orbital by an atomic orbital basis 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.