提出了利用定域分子轨道重心确定分子轨道的对称性。
The centroids of localized orbitals (LMO_s) are used to determine the symmetry of LMO_s.
在计算中使用了一种新的试探函数，其行列式部分由以类氢函数为基的定域分子轨道组成。
A novel tri-al function has been employed in the calculation, its determinant being composed of the localized molecular orbitals on the basis of the hydrogen-like functions.
在计算中使用了一种新的试探函数，其行列式部分由以类氢函数为基的定域分子轨道组成。
A novel tri-al function has been employed in the calculation, its determinant being composed of the localized molecular orbitals on the basis of the hydrogen-like functions.
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