MOLECULAR ORBIT COMPUTING DEVICE FOR ELONGATION METHOD

摘要

A molecular orbit computing device, method, and program capable of computing an electron state at high speed by the elongation method, and a recording medium for programs are provided. A molecular orbit computing device (1) for determining the electron state of a molecule by the elongation method performs localization to convert the canonical molecule orbit of an atomic orbit ground into a region localized molecule orbit by using formulas Y