For the calculation of swire calculation, it is usually necessary to arrange the special-shaped foundation before the specific calculation can be carried out. Here are some basic steps for your reference:

1. Determine the space group and cell parameters of molecules, and arrange basic atoms with special shapes in the cell.

2. According to the arranged special-shaped basic atoms, determine the project point group, and further determine the project group and space group.

3. Using irreducible representation (IR) and matrix representation (MR) methods, the computation of Swire is calculated. Specific methods can refer to relevant quantum chemistry textbooks and papers.

4. If you need to predict the experimental data, you can use computational chemistry software for simulation calculation, and make structural analysis and property prediction according to the calculation results.