Interesting details about vdW system

In a previous blog, I introduced some tiny little progressing in build a PES. But a mistake was made.

When I coded, I forget to share the common variable of bdamp. SO, IT IS PROVED AT LEAST IN THE SYSTEM I BUILT(OCS-H2) AN ANGULAR FUNCTION IS NOT NEEDED FOR BDAMP.


But the truth is the fitting error is decreasing. So, the right damping function for MLR is of vital importance.

However, we find that the new PES is better, but not better enough to represent the experiments. What is wrong? I will talk about it in this year's ISMS. A work which concerns about the inter- intra- molecular vibration coupling has been done. Now I need more data to validate my theory.