If you got to here, compliments! This is the final challenge. Here you are tasked to modify the script of the previous exercise and adapt it to perform a HF calculation in methane.
There are two things you need to modify to accomplish this goal:
- Automatically loop over the nuclei (previously, this was hardcoded to only two nuclei)
- Change the geometry of the input molecule
Good luck!
If you got this far, your script should by now be sufficiently general that you can also start simulating other (simple) molecules such as BF3, benzene and the likes. Have fun!
The solution is given in ex09_solution.py