以下仅限于AMS2020：

The GUI only allows a specific way to run an MECP calculation: the current system and one with 2 higher spin polarization (e.g. s0 singlet and s1 triplet). It also has the full .ams files of the two states in the runscript, which is difficult to modify by hand. So for more advanced usage I suggest using the attached runscript and create your own two states with the GUI. The runscript requires 4 files: 2 .ams GUI files (your two states) named s1.ams and s2.ams, a geom.xyz file with the geometry (this will replace the geometry of the states), and a ProgFile which is used by the mecp program and also contains the geometry of the current step.

Don't modify the example.run, replace s1.ams and s2.ams, update the geom.xyz and ProgFile, run the example.run with AMSjobs.

以上操作适合所有自旋态的势能面交叉，例如S1、T1，只要在两个*.ams文件的设置上进行区分即可。