关键词: 分子轨道, 电子转移矩阵元, 假正交, 电子定域态

One example for which the two-electron-localized states have a zero-overlap was described in this article. In the case of "pseudo-orthogonality", the computational algorithm developed by Farazdel, Clementi, et al. caused an abnormal computation and an infinite Vba emerged. To achieve a normal computation of Vba, some derivation was done and modification necessary to HONDO-8 was suggested by the authors. Rational results were obtained.

Key words: MOLECULAR ORBIT