Add a new molecule to CMIstark¶
Firstly, in the file called moleculeparameter.py
(in the cmistark
folder),
add all relevant molecular constants/parameters as a function. See the examples
provided in this file.
Next, in the script file cmistark_calculate_energy
(in the script
folder),
add an option for calling the above added function for the mew molecule. See the
examples provided in this file.