A toy code that performs geometry optimization of a diatomic molecule whose potential energy curve is described by the Morse potential

Model & Method

The molecule is modeled based on the Moarse potential. All the parameters are given in test_Morse.py. mol_opt.py is a module for the steepest descent optimization. The internal coordinate is used, which means that the bond length is a geometry parameter to be optimized.

Usage

The geometry optimization of the molecule can be performed using the following command: $ python3 test_Morse.py The result can be checked by calculating the potential energy curve: $ python3 calc_PES.py The results are saved in the files test_Morse.out and calc_PEC.out.