The centroids of localized orbitals ( LMO_s ) are used to determine the symmetry of LMO_s. 提出了利用定域分子轨道重心确定分子轨道的对称性。
A method is proposed to construct the reasonable and most contracted localized orbitals with less computational efforts. 提出一种计算量小的构造合理最紧缩定域化轨道的方法。
Calculation of chain large conjugate molecules with the transferability technique of localized orbitals 用定域轨道可过性技术计算直链共轭大分子
Illustrative calculations demonstrate that the computational time of obtaining Boys localized orbitals with the present algorithm is asymptotically linear with increasing the system size. 2. 计算结果表明,应用该算法得到Boys局域化占据轨道的计算时间随着体系的增大是渐进线性增加的。
The analysis of localized molecular orbitals indicates that the conjugation degree of 16-annulene π electronic structure in phthalocyanine skeleton is decreased after coordination, forming smaller conjugation structures. 定域分子轨道分析表明,酞菁骨架中16轮烯型的共轭体系在配位后共轭程度降低,形成多个较小的共轭结构。