In addition, the choice of the finite basis set enhances the calculation efficiency to some extent, especially for simulating the PES associated with many potential surfaces.

• 另外，可以根据实际情况选择一定个数的基矢和格点，在一定程度上提高了计算效率，特别是在计算模拟具有多个势能面参与的光电子能谱时，其优越性是显而易见的。